Manimaran D

Scopus Publications

Spectral, optical, thermal, dielectric, micro hardness analysis and computational calculations of a novel crystal, 2-amino-3-methylpyridinium 2, 4-dinitrobenzoate
H. Jude Leonard Hilary, P. Dhamodharan, D. Manimaran, G. Mariappan, R. Aarthi, G. Vijayakumar, D. Rajeswari
Journal of Molecular Structure, 2025
Spectral, structural and theoretical studies of α‒methyl trans cinnamaldehyde semicarbazone
S.R. Saritha, L. Anitha, S.R. Layana, M.R. Sudarsanakumar, I. Hubert Joe, D. Manimaran, V.L. Siji
Journal of Molecular Structure, 2019
Synthesis, Hirshfeld surface analysis, laser damage threshold, third-order nonlinear optical property and DFT computation studies of Dichlorobis(DL-valine)zinc(II): A spectroscopic approach
S. Chitrambalam, D. Manimaran, I. Hubert Joe, V.K. Rastogi, Israr Ul Hassan
Optical Materials, 2018
Molecular docking and structural analysis of non-opioid analgesic drug acemetacin with halogen substitution: A DFT approach
D.R. Leenaraj, D. Manimaran, I. Hubert Joe
Journal of Molecular Structure, 2016
Vibrational and electronic profiles, molecular docking and biological prediction of 5-methoxy-1-[(5-methoxy-1H-indol-2-yl)methyl]-1H-indole: Experimental and theoretical investigations
Nadia G. Haress, Devarasu Manimaran, Isaac Hubert Joe, Aida A. EL-Azzouny, Reem I. Al-Wabli, Mohamed I. Attia
Journal of Theoretical and Computational Chemistry, 2016
Indole derivatives represent an important class of privileged structures. Spectroscopic (Fourier transform infrared (FT-IR), FT-Raman,1H and [Formula: see text]C nuclear magnetic resonance (NMR)) investigations of the indole-bearing title compound, namely 5-methoxy-1-[(5-methoxy-1[Formula: see text]-indol-2-yl)methyl]-1[Formula: see text]-indole (MMIMI) have been carried out. The corresponding data of the MMIMI molecule were analyzed to understand its optimized geometry, and inter/intra-molecular interactions. The equilibrium geometry, harmonic vibrational wavenumbers, Frontier orbital energy, and natural bond orbital (NBO) analyses have been performed with the help of density functional theory (DFT) with B3LYP/6-311[Formula: see text]G([Formula: see text],[Formula: see text]) level of theory. The vibrational modes have been unequivocally assigned using potential energy distribution analysis. The theoretically predicted wavenumbers have good agreement with the experimental values. NBO has confirmed the intra-molecular charge transfer interactions. HOMO–LUMO analysis was carried out to explore charge delocalization on the MMIMI molecule. The immunomodulatory activity of the title molecule was predicted using molecular docking approach.
Structural properties and biological prediction of (([(1E)-3-(1H-Imidazol-1-yl)-1-phenylpropylidene] amino)oxy)(4-methylphenyl)methanone: An In Silico approach
Maha Almutairi, Devarasu Manimaran, Issac Joe, Ola Saleh, Mohamed Attia
Symmetry, 2016
Bioactive molecules are playing essential role in the field of drug discovery and various pharmaceutical applications. Vibrational spectral investigations of the anti-Candida agent ({[(1E)-3-(1H-imidazol-1-yl)-1-phenylpropylidene]amino}oxy)(4-methylphenyl)methanone ((1E)-IPMM) have been recorded and analyzed to understand its structural geometry, inter- and intra-molecular interactions. The equilibrium geometry, harmonic vibrational wavenumber, natural bond orbital (NBO) and Frontier orbital energy analyses have been carried out with the help of density functional theory with B3LYP/6-311++G(d,p) level of theory. The detailed vibrational assignments for the title molecule were performed on the basis of potential energy distribution analysis in order to unambiguously predict its modes. The calculated wavenumbers had good agreement with the experimental values. NBO analysis has confirmed the intramolecular charge transfer interactions. The predicted docking binding energy gave insight into the possible biological activity of the title molecule.
Structure and nonlinear optical properties study of 2-amino-5-chlorobenzophenone: (A spectroscopic approach)
C John, D Manimaran, I Joe, George Lukose, Sherifa Rahim
Oriental Journal of Chemistry, 2016
The FT-IR and FT-Raman spectra of 2-amino-5-chlorobenzophenone have been recorded and analyzed. Structural geometry, vibrational wavenumbers and first-order hyperpolarizability were computed using density functional theory method. N-H … O distance shows the possibility of intramolecular hydrogen bonding. Natural bond orbital analysis confirms the presence of the N-H … O hydrogen bonding. The computed first-order hyperpolarizability value suggests that 2-amino-5chlorobenzophenone has a potential for producing the second harmonic generation.
Spectroscopic Investigations, DFT Calculations, and Molecular Docking Studies of the Anticonvulsant (2 E)-2-[3-(1 H -Imidazol-1-yl)-1-phenylpropylidene]- N -(4-methylphenyl)hydrazinecarboxamide
Reem I. Al-Wabli, Devarasu Manimaran, Liji John, Isaac Hubert Joe, Nadia G. Haress, Mohamed I. Attia
Journal of Spectroscopy, 2016
Drug discovery for the management of neurological disorders is a challenging arena in medicinal chemistry. Vibrational spectral studies of (2E)-2-[3-(1H-imidazol-1-yl)-1-phenylpropylidene]-N-(4-methylphenyl)hydrazinecarboxamide ((2E)-IPPMP) have been recorded and analyzed to identify the functional groups and intermolecular/intramolecular interactions of the title molecule. The blue shift of the C-H stretching wavenumber reveals the presence of improper C-H⋯O hydrogen bonding. The equilibrium geometry, harmonic vibrational wavenumbers, Frontier orbital energy, and natural bond orbital analyses have been carried out using density functional theory with a B3LYP/6-311++G(d,p) level of the basis set. The vibrational modes have been unambiguously assigned using potential energy distribution analysis. The scaled wavenumbers are in good agreement with the experimental results. Natural bond orbital analysis has confirmed the intermolecular/intramolecular charge transfer interactions. HOMO-LUMO analysis was carried out to explore charge delocalization on the (2E)-IPPMP molecule. A molecular docking study has supported the anticonvulsant activity of the title molecule.
FT-IR and Raman spectroscopic and DFT studies of anti-cancer active molecule N-{(meta-ferrocenyl) Benzoyl} - L-Alanine - Glycine ethyl ester
T.S. Xavier, Peter T.M. Kenny, D. Manimaran, I. Hubert Joe
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, 2015
Structure and nonlinear optical property analysis of l-Methioninium Oxalate: A DFT approach
G. Edwin Sheela, D. Manimaran, I. Hubert Joe, Sherifa Rahim, V. Bena Jothy
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, 2015
Quantum chemical computations, vibrational spectroscopic analysis and antimicrobial studies of 2,3-Pyrazinedicarboxylic acid
T. Joselin Beaula, A. Packiavathi, D. Manimaran, I. Hubert Joe, V.K. Rastogi, V. Bena Jothy
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, 2015
Design, Synthesis and Vibrational Spectroscopic Studies of the Nonlinear Optical Crystal l-histidine Potassium Chloride
G. Edwin Sheela, D. Manimaran, I. Hubert Joe, V. Bena Jothy
Materials Today Proceedings, 2015
Vibrational spectroscopic studies and DFT computation of the nonlinear optical molecule L-Valinium formate
T. Joselin Beaula, D. Manimaran, I. Hubert Joe, V.K. Rastogi, V. Bena Jothy
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, 2014
FT-IR, FT-Raman spectra and other molecular properties of 2,4-dichlorobenzonitrile: A interpretation by a DFT study
D. Kattan, M. Alcolea Palafox, S. Kumar, D. Manimaran, Hubert Joe, V.K. Rastogi
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, 2014
FT-IR, FT-Raman, NMR spectra and DFT simulations of 4-(4-fluoro-phenyl)-1H- imidazole
Y. Erdogdu, D. Manimaran, M. T. Güllüoǧlu, M. Amalanathan, I. Hubert Joe, S̨. Yurdakul
Optics and Spectroscopy English Translation of Optika I Spektroskopiya, 2013
Growth and vibrational spectral investigation of nonlinear optical crystal L-Argininum Perchlorate-DFT study
D. Manimaran, C. Jesintha John, V.K. Rastogi, I. Hubert Joe
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, 2013

RECENT SCHOLAR PUBLICATIONS

Spectral, optical, thermal, dielectric, micro hardness analysis and computational calculations of a novel crystal, 2-amino-3-methylpyridinium 2, 4-dinitrobenzoate
HJL Hilary, P Dhamodharan, D Manimaran, G Mariappan, R Aarthi, ...
Journal of Molecular Structure 1320, 139608 , 2025
2025
Citations: 2
Spectral, structural and theoretical studies of α‒methyl trans cinnamaldehyde semicarbazone
SR Saritha, L Anitha, SR Layana, MR Sudarsanakumar, IH Joe, ...
Journal of Molecular Structure 1182, 329-339 , 2019
2019
Citations: 11
Synthesis, Hirshfeld surface analysis, laser damage threshold, third-order nonlinear optical property and DFT computation studies of Dichlorobis (DL-valine) zinc (II): A …
S Chitrambalam, D Manimaran, IH Joe, VK Rastogi, IU Hassan
Optical materials 75, 285-296 , 2018
2018
Citations: 32
Studies on molecular structure and vibrational spectra of NLO crystal l-glutamine oxalate by DFT method
GE Sheela, D Manimaran, IH Joe, VB Jothy
Indian J Sci Technol 10 (31), 1-23 , 2017
2017
Citations: 4
Molecular docking and structural analysis of non-opioid analgesic drug acemetacin with halogen substitution: A DFT approach
DR Leenaraj, D Manimaran, IH Joe
Journal of Molecular Structure 1123, 180-190 , 2016
2016
Citations: 21
Vibrational and electronic profiles, molecular docking and biological prediction of 5-methoxy-1-[(5-methoxy- 1H -indol-2-yl)methyl]- 1H -indole: Experimental and …
NG Haress, D Manimaran, IH Joe, AA EL-Azzouny, RI Al-Wabli, MI Attia
Journal of Theoretical and Computational Chemistry 15 (06), 1650046 , 2016
2016
Research Article Spectroscopic Investigations, DFT Calculations, and Molecular Docking Studies of the Anticonvulsant (2E)-2-[3-(1H-Imidazol-1-yl)-1-phenylpropylidene]-N-(4 …
RI Al-Wabli, D Manimaran, L John, IH Joe, NG Haress, MI Attia
2016
Spectroscopic Investigations, DFT Calculations, and Molecular Docking Studies of the Anticonvulsant (2 E )‐2‐[3‐(1 H ‐Imidazol‐1‐yl)‐1‐phenylpropylidene]‐ N ‐(4 …
RI Al-Wabli, D Manimaran, L John, IH Joe, NG Haress, MI Attia
Journal of Spectroscopy 2016 (1), 8520757 , 2016
2016
Citations: 9
Structure and nonlinear optical properties study of 2-amino-5-chlorobenzophenone:(a spectroscopic approach)
I Joe
Oriental Journal of Chemistry , 2016
2016
Citations: 7
Structural Properties and Biological Prediction of ({[(1 E )-3-(1 H -Imidazol-1-yl)-1-phenylpropylidene] amino}oxy)(4-methylphenyl)methanone: An In Silico Approach
MS Almutairi, D Manimaran, IH Joe, OA Saleh, MI Attia
Symmetry 8 (1), 1 , 2015
2015
Citations: 2
Synthesis, vibrational spectral analysis and nonlinear optical property of Sarcosinium Succinate by DFT studies
S Chitrambalam, D Manimaran, I Hubert Joe
Physical & Environmental Science Bulletin 3 (1 & 2), 5-14 , 2015
2015
FT-IR and Raman spectroscopic and DFT studies of anti-cancer active molecule N-{(meta-ferrocenyl) Benzoyl}–l-Alanine–Glycine ethyl ester
TS Xavier, PTM Kenny, D Manimaran, IH Joe
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 145, 523-530 , 2015
2015
Citations: 16
Structure and nonlinear optical property analysis of l-Methioninium Oxalate: A DFT approach
GE Sheela, D Manimaran, IH Joe, S Rahim, VB Jothy
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 143, 40-48 , 2015
2015
Citations: 27
Quantum chemical computations, vibrational spectroscopic analysis and antimicrobial studies of 2, 3-Pyrazinedicarboxylic acid
TJ Beaula, A Packiavathi, D Manimaran, IH Joe, VK Rastogi, VB Jothy
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 138, 723-735 , 2015
2015
Citations: 26
Design, synthesis and vibrational spectroscopic studies of the nonlinear optical crystal l-histidine potassium chloride
GE Sheela, D Manimaran, IH Joe, VB Jothy
Materials Today: Proceedings 2 (3), 987-991 , 2015
2015
Citations: 1
Vibrational spectroscopic studies and DFT computation of the nonlinear optical molecule L-Valinium formate
TJ Beaula, D Manimaran, IH Joe, VK Rastogi, VB Jothy
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 126, 170-177 , 2014
2014
Citations: 22
FT-IR, FT-Raman spectra and other molecular properties of 2, 4-dichlorobenzonitrile: A interpretation by a DFT study
D Kattan, MA Palafox, S Kumar, D Manimaran, H Joe, VK Rastogi
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 123, 89-97 , 2014
2014
Citations: 11
Growth and vibrational spectral investigation of nonlinear optical crystal L-Argininum Perchlorate-DFT study
D Manimaran, CJ John, VK Rastogi, IH Joe
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 109, 173-178 , 2013
2013
Citations: 25
FT-IR, FT-Raman, NMR spectra and DFT simulations of 4-(4-fluoro-phenyl)-1H-imidazole
Y Erdogdu, D Manimaran, MT Güllüoǧlu, M Amalanathan, I Hubert Joe, ...
Optics and Spectroscopy 114 (4), 525-536 , 2013
2013
Citations: 44
FT-IR, FT-Raman, NMR spectra and DFT simulations of 4
Y Erdogdu, D Manimaran, MT Güllüolu, M Amalanathan, I Hubert Joe, ...
Optics and spectroscopy 114 (4), 525-536 , 2013
2013

MOST CITED SCHOLAR PUBLICATIONS

FT-IR, FT-Raman, NMR spectra and DFT simulations of 4-(4-fluoro-phenyl)-1H-imidazole
Y Erdogdu, D Manimaran, MT Güllüoǧlu, M Amalanathan, I Hubert Joe, ...
Optics and Spectroscopy 114 (4), 525-536 , 2013
2013
Citations: 44
Synthesis, Hirshfeld surface analysis, laser damage threshold, third-order nonlinear optical property and DFT computation studies of Dichlorobis (DL-valine) zinc (II): A …
S Chitrambalam, D Manimaran, IH Joe, VK Rastogi, IU Hassan
Optical materials 75, 285-296 , 2018
2018
Citations: 32
Structure and nonlinear optical property analysis of l-Methioninium Oxalate: A DFT approach
GE Sheela, D Manimaran, IH Joe, S Rahim, VB Jothy
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 143, 40-48 , 2015
2015
Citations: 27
Quantum chemical computations, vibrational spectroscopic analysis and antimicrobial studies of 2, 3-Pyrazinedicarboxylic acid
TJ Beaula, A Packiavathi, D Manimaran, IH Joe, VK Rastogi, VB Jothy
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 138, 723-735 , 2015
2015
Citations: 26
Growth and vibrational spectral investigation of nonlinear optical crystal L-Argininum Perchlorate-DFT study
D Manimaran, CJ John, VK Rastogi, IH Joe
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 109, 173-178 , 2013
2013
Citations: 25
Vibrational spectroscopic studies and DFT computation of the nonlinear optical molecule L-Valinium formate
TJ Beaula, D Manimaran, IH Joe, VK Rastogi, VB Jothy
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 126, 170-177 , 2014
2014
Citations: 22
Molecular docking and structural analysis of non-opioid analgesic drug acemetacin with halogen substitution: A DFT approach
DR Leenaraj, D Manimaran, IH Joe
Journal of Molecular Structure 1123, 180-190 , 2016
2016
Citations: 21
FT-IR and Raman spectroscopic and DFT studies of anti-cancer active molecule N-{(meta-ferrocenyl) Benzoyl}–l-Alanine–Glycine ethyl ester
TS Xavier, PTM Kenny, D Manimaran, IH Joe
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 145, 523-530 , 2015
2015
Citations: 16
Spectral, structural and theoretical studies of α‒methyl trans cinnamaldehyde semicarbazone
SR Saritha, L Anitha, SR Layana, MR Sudarsanakumar, IH Joe, ...
Journal of Molecular Structure 1182, 329-339 , 2019
2019
Citations: 11
FT-IR, FT-Raman spectra and other molecular properties of 2, 4-dichlorobenzonitrile: A interpretation by a DFT study
D Kattan, MA Palafox, S Kumar, D Manimaran, H Joe, VK Rastogi
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 123, 89-97 , 2014
2014
Citations: 11
Spectroscopic Investigations, DFT Calculations, and Molecular Docking Studies of the Anticonvulsant (2 E )‐2‐[3‐(1 H ‐Imidazol‐1‐yl)‐1‐phenylpropylidene]‐ N ‐(4 …
RI Al-Wabli, D Manimaran, L John, IH Joe, NG Haress, MI Attia
Journal of Spectroscopy 2016 (1), 8520757 , 2016
2016
Citations: 9
Structure and nonlinear optical properties study of 2-amino-5-chlorobenzophenone:(a spectroscopic approach)
I Joe
Oriental Journal of Chemistry , 2016
2016
Citations: 7
Jesintha John C, Rastogi VK, Hubert Joe I. Growth and vibrational spectral investigation of nonlinear optical crystal L-Argininum perchlorate-DFT study
D Manimaran
Spectrochim Acta A 109, 173-178 , 2013
2013
Citations: 5
Studies on molecular structure and vibrational spectra of NLO crystal l-glutamine oxalate by DFT method
GE Sheela, D Manimaran, IH Joe, VB Jothy
Indian J Sci Technol 10 (31), 1-23 , 2017
2017
Citations: 4
MT Güllüo lu, M. Amalanathan, I. Hubert Joe, S. Yurdakul
Y Erdogdu, D Manimaran
Opt. Spectrosc 114, 525 , 2013
2013
Citations: 3
Spectral, optical, thermal, dielectric, micro hardness analysis and computational calculations of a novel crystal, 2-amino-3-methylpyridinium 2, 4-dinitrobenzoate
HJL Hilary, P Dhamodharan, D Manimaran, G Mariappan, R Aarthi, ...
Journal of Molecular Structure 1320, 139608 , 2025
2025
Citations: 2
Structural Properties and Biological Prediction of ({[(1 E )-3-(1 H -Imidazol-1-yl)-1-phenylpropylidene] amino}oxy)(4-methylphenyl)methanone: An In Silico Approach
MS Almutairi, D Manimaran, IH Joe, OA Saleh, MI Attia
Symmetry 8 (1), 1 , 2015
2015
Citations: 2
Design, synthesis and vibrational spectroscopic studies of the nonlinear optical crystal l-histidine potassium chloride
GE Sheela, D Manimaran, IH Joe, VB Jothy
Materials Today: Proceedings 2 (3), 987-991 , 2015
2015
Citations: 1
Vibrational and electronic profiles, molecular docking and biological prediction of 5-methoxy-1-[(5-methoxy- 1H -indol-2-yl)methyl]- 1H -indole: Experimental and …
NG Haress, D Manimaran, IH Joe, AA EL-Azzouny, RI Al-Wabli, MI Attia
Journal of Theoretical and Computational Chemistry 15 (06), 1650046 , 2016
2016
Research Article Spectroscopic Investigations, DFT Calculations, and Molecular Docking Studies of the Anticonvulsant (2E)-2-[3-(1H-Imidazol-1-yl)-1-phenylpropylidene]-N-(4 …
RI Al-Wabli, D Manimaran, L John, IH Joe, NG Haress, MI Attia
2016

Manimaran D

RESEARCH, TEACHING, or OTHER INTERESTS

Scopus Publications

RECENT SCHOLAR PUBLICATIONS

MOST CITED SCHOLAR PUBLICATIONS