165 related articles for article (PubMed ID: 25974674)
1. Vibrational studies (FTIR and Raman), conformational analysis, NBO, HOMO-LUMO and reactivity descriptors of S-methyl thiobutanoate, CH3CH2CH2C(O)SCH3.
Gil DM; Tuttolomondo ME; Ben Altabef A
Spectrochim Acta A Mol Biomol Spectrosc; 2015; 149():408-18. PubMed ID: 25974674
[TBL] [Abstract][Full Text] [Related]
2. Vibrational spectroscopy and conformation of S-ethyl thioacetate: CH3COSCH2CH3 and comparison with -C(O)S- and -C(O)O- compounds.
Defonsi Lestard ME; Tuttolomondo ME; Ben Altabef A
Spectrochim Acta A Mol Biomol Spectrosc; 2015 Jan; 135():907-14. PubMed ID: 25155947
[TBL] [Abstract][Full Text] [Related]
3. FTIR, FT-RAMAN, NMR, spectra, normal co-ordinate analysis, NBO, NLO and DFT calculation of N,N-diethyl-4-methylpiperazine-1-carboxamide molecule.
Muthu S; Elamurugu Porchelvi E
Spectrochim Acta A Mol Biomol Spectrosc; 2013 Nov; 115():275-86. PubMed ID: 23845985
[TBL] [Abstract][Full Text] [Related]
4. Molecular structure, normal coordinate analysis, harmonic vibrational frequencies, NBO, HOMO-LUMO analysis and detonation properties of (S)-2-(2-oxopyrrolidin-1-yl) butanamide by density functional methods.
Renuga S; Muthu S
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan; 118():702-15. PubMed ID: 24096066
[TBL] [Abstract][Full Text] [Related]
5. Vibrational spectra, first order hyperpolarizability, NBO, Fukui function and HOMO-LUMO analysis of 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl] pyrimidine.
Rajamani T; Muthu S
Spectrochim Acta A Mol Biomol Spectrosc; 2013 Nov; 115():654-66. PubMed ID: 23880407
[TBL] [Abstract][Full Text] [Related]
6. Spectroscopic (FTIR, FT-Raman, 13C and 1H NMR) investigation, molecular electrostatic potential, polarizability and first-order hyperpolarizability, FMO and NBO analysis of 1-methyl-2-imidazolethiol.
Xavier RJ; Dinesh P
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan; 118():999-1011. PubMed ID: 24184581
[TBL] [Abstract][Full Text] [Related]
7. NBO, HOMO, LUMO analysis and vibrational spectra (FTIR and FT Raman) of 1-Amino 4-methylpiperazine using ab initio HF and DFT methods.
Mahalakshmi G; Balachandran V
Spectrochim Acta A Mol Biomol Spectrosc; 2015 Jan; 135():321-34. PubMed ID: 25084238
[TBL] [Abstract][Full Text] [Related]
8. Spectroscopic investigation, natural bond orbital analysis, HOMO-LUMO and thermodynamic functions of 2-tert-butyl-5-methyl anisole using DFT (B3LYP) calculations.
Balachandran V; Santhi G; Karpagam V; Revathi B; Karabacak M
Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb; 136 Pt B():451-63. PubMed ID: 25448946
[TBL] [Abstract][Full Text] [Related]
9. Conformational stability, vibrational spectra, molecular structure, NBO and HOMO-LUMO analysis of 5-nitro-2-furaldehyde oxime based on DFT calculations.
Arivazhagan M; Jeyavijayan S; Geethapriya J
Spectrochim Acta A Mol Biomol Spectrosc; 2013 Mar; 104():14-25. PubMed ID: 23274252
[TBL] [Abstract][Full Text] [Related]
10. Experimental (FT-IR, FT-Raman, UV and NMR) and quantum chemical studies on molecular structure, spectroscopic analysis, NLO, NBO and reactivity descriptors of 3,5-Difluoroaniline.
Pathak SK; Srivastava R; Sachan AK; Prasad O; Sinha L; Asiri AM; Karabacak M
Spectrochim Acta A Mol Biomol Spectrosc; 2015 Jan; 135():283-95. PubMed ID: 25078461
[TBL] [Abstract][Full Text] [Related]
11. Spectroscopic studies (FTIR, FT-Raman and UV-Visible), normal coordinate analysis, NBO analysis, first order hyper polarizability, HOMO and LUMO analysis of (1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine molecule by ab initio HF and density functional methods.
Muthu S; Ramachandran G
Spectrochim Acta A Mol Biomol Spectrosc; 2014; 121():394-403. PubMed ID: 24280302
[TBL] [Abstract][Full Text] [Related]
12. Comparative vibrational spectroscopic studies, HOMO-LUMO, NBO analyses and thermodynamic functions of p-cresol and 2-methyl-p-cresol based on DFT calculations.
Balachandran V; Murugan M; Nataraj A; Karnan M; Ilango G
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Nov; 132():538-49. PubMed ID: 24892532
[TBL] [Abstract][Full Text] [Related]
13. Quantum chemical vibrational study, molecular property, FTIR, FT-Raman spectra, NBO, HOMO-LUMO energies and thermodynamic properties of 1-methyl-2-phenyl benzimidazole.
Karnan M; Balachandran V; Murugan M; Murali MK
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Sep; 130():143-51. PubMed ID: 24785089
[TBL] [Abstract][Full Text] [Related]
14. FT-IR and FT-Raman spectra, MEP and HOMO-LUMO of 2,5-dichlorobenzonitrile: DFT study.
Alcolea Palafox M; Bhat D; Goyal Y; Ahmad S; Hubert Joe I; Rastogi VK
Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb; 136 Pt B():464-72. PubMed ID: 25448947
[TBL] [Abstract][Full Text] [Related]
15. Vibrational spectroscopic (FTIR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charge analyses of 2-ethylimidazole based on Hartree-Fock and DFT calculations.
Arivazhagan M; Manivel S; Jeyavijayan S; Meenakshi R
Spectrochim Acta A Mol Biomol Spectrosc; 2015 Jan; 134():493-501. PubMed ID: 25048284
[TBL] [Abstract][Full Text] [Related]
16. Quantum mechanical and spectroscopic (FT-IR, FT-Raman) study, NBO analysis, HOMO-LUMO, first order hyperpolarizability and molecular docking study of methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine by density functional method.
Kuruvilla TK; Prasana JC; Muthu S; George J; Mathew SA
Spectrochim Acta A Mol Biomol Spectrosc; 2018 Jan; 188():382-393. PubMed ID: 28756257
[TBL] [Abstract][Full Text] [Related]
17. Density functional theory (DFT) and natural bond orbital (NBO) study of vibrational spectra and intramolecular hydrogen bond interaction of L-ornithine-L-aspartate.
Li L; Wu C; Wang Z; Zhao L; Li Z; Sun C; Sun T
Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb; 136 Pt B():338-46. PubMed ID: 25448937
[TBL] [Abstract][Full Text] [Related]
18. Vibrational spectroscopy and density functional theory study of 4-mercaptophenol.
Li R; Ji W; Chen L; Lv H; Cheng J; Zhao B
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Mar; 122():698-703. PubMed ID: 24361735
[TBL] [Abstract][Full Text] [Related]
19. Molecular structure, vibrational, electronic and thermal properties of 4-vinylcyclohexene by quantum chemical calculations.
Nagabalasubramanian PB; Periandy S; Karabacak M; Govindarajan M
Spectrochim Acta A Mol Biomol Spectrosc; 2015 Jun; 145():340-352. PubMed ID: 25795608
[TBL] [Abstract][Full Text] [Related]
20. Molecular conformational stability and Spectroscopic analysis of Parared with experimental techniques and quantum chemical calculations.
Srinivasaraghavan R; Thamaraikannan S; Seshadri S; Gnanasambandan T
Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb; 137():1194-205. PubMed ID: 25305611
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]