408 related articles for article (PubMed ID: 23666353)
1. A combined experimental and theoretical (DFT and AIM) studies on synthesis, molecular structure, spectroscopic properties and multiple interactions analysis in a novel ethyl-4-[2-(thiocarbamoyl)hydrazinylidene]-3,5-dimethyl-1H-pyrrole-2-carboxylate and its dimer.
Singh RN; Kumar A; Tiwari RK; Rawat P
Spectrochim Acta A Mol Biomol Spectrosc; 2013 Aug; 112():182-90. PubMed ID: 23666353
[TBL] [Abstract][Full Text] [Related]
2. Molecular structure, heteronuclear resonance assisted hydrogen bond analysis, chemical reactivity and first hyperpolarizability of a novel ethyl-4-{[(2,4-dinitrophenyl)-hydrazono]-ethyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate: a combined DFT and AIM approach.
Singh RN; Kumar A; Tiwari RK; Rawat P; Baboo V; Verma D
Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jun; 92():295-304. PubMed ID: 22446779
[TBL] [Abstract][Full Text] [Related]
3. Molecular structure, spectral studies, intra and intermolecular interactions analyses in a novel ethyl 4-[3-(2-chloro-phenyl)-acryloyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate and its dimer: A combined DFT and AIM approach.
Singh RN; Baboo V; Rawat P; Kumar A; Verma D
Spectrochim Acta A Mol Biomol Spectrosc; 2012 Aug; 94():288-301. PubMed ID: 22537939
[TBL] [Abstract][Full Text] [Related]
4. Vibrational spectra, electronic absorption, nonlinear optical properties, evaluation of bonding, chemical reactivity and thermodynamic properties of ethyl 4-(1-(2-(hydrazinecarbonothioyl)hydrazono)ethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate molecule by ab initio HF and density functional methods.
Singh RN; Rawat P; Sahu S
Spectrochim Acta A Mol Biomol Spectrosc; 2015 Jan; 135():1162-8. PubMed ID: 25168004
[TBL] [Abstract][Full Text] [Related]
5. Synthesis, molecular structure and spectral analysis of ethyl 4-[(3,5-dinitrobenzoyl)-hydrazonomethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate: a combined experimental and quantum chemical approach.
Singh RN; Verma D; Kumar A; Baboo V
Spectrochim Acta A Mol Biomol Spectrosc; 2012 Mar; 88():60-71. PubMed ID: 22208959
[TBL] [Abstract][Full Text] [Related]
6. Synthesis, molecular structure, hydrogen-bonding, NBO and chemical reactivity analysis of a novel 1,9-bis(2-cyano-2-ethoxycarbonylvinyl)-5-(4-hydroxyphenyl)-dipyrromethane: a combined experimental and theoretical (DFT and QTAIM) approach.
Singh RN; Kumar A; Tiwari RK; Rawat P
Spectrochim Acta A Mol Biomol Spectrosc; 2013 Sep; 113():378-85. PubMed ID: 23747377
[TBL] [Abstract][Full Text] [Related]
7. Quantum-chemical (DFT, MP2) and spectroscopic studies (FT-IR and UV) of monomeric and dimeric structures of 2(3H)-Benzothiazolone.
Sinha L; Prasad O; Karabacak M; Mishra HN; Narayan V; Asiri AM
Spectrochim Acta A Mol Biomol Spectrosc; 2014; 120():126-36. PubMed ID: 24177879
[TBL] [Abstract][Full Text] [Related]
8. Synthesis, molecular conformation, vibrational and electronic transition, isometric chemical shift, polarizability and hyperpolarizability analysis of 3-(4-methoxy-phenyl)-2-(4-nitro-phenyl)-acrylonitrile: a combined experimental and theoretical analysis.
Asiri AM; Karabacak M; Kurt M; Alamry KA
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Nov; 82(1):444-55. PubMed ID: 21856218
[TBL] [Abstract][Full Text] [Related]
9. Nitrofurantoin-melamine monohydrate (cocrystal hydrate): Probing the role of H-bonding on the structure and properties using quantum chemical calculations and vibrational spectroscopy.
Khan E; Shukla A; Jhariya AN; Tandon P; Vangala VR
Spectrochim Acta A Mol Biomol Spectrosc; 2019 Oct; 221():117170. PubMed ID: 31158769
[TBL] [Abstract][Full Text] [Related]
10. Electronic absorption, vibrational spectra, nonlinear optical properties, NBO analysis and thermodynamic properties of N-(4-nitro-2-phenoxyphenyl) methanesulfonamide molecule by ab initio HF and density functional methods.
Rajamani T; Muthu S; Karabacak M
Spectrochim Acta A Mol Biomol Spectrosc; 2013 May; 108():186-96. PubMed ID: 23474478
[TBL] [Abstract][Full Text] [Related]
11. Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), first order hyperpolarizabilities, NBO and TD-DFT analysis of the 4-methyl-2-cyanobiphenyl.
Sebastian S; Sundaraganesan N; Karthikeiyan B; Srinivasan V
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Feb; 78(2):590-600. PubMed ID: 21195659
[TBL] [Abstract][Full Text] [Related]
12. FT-IR, FT-Raman, NMR, UV and quantum chemical studies on monomeric and dimeric conformations of 3,5-dimethyl-4-methoxybenzoic acid.
Karabacak M; Sinha L; Prasad O; Asiri AM; Cinar M; Shukla VK
Spectrochim Acta A Mol Biomol Spectrosc; 2014 Apr; 123():352-62. PubMed ID: 24412788
[TBL] [Abstract][Full Text] [Related]
13. The spectroscopic (FTIR, FT-Raman and UV-Vis spectra), DFT and normal coordinate computations of m-nitromethylbenzoate.
Gnanasambandan T; Gunasekaran S; Seshadri S
Spectrochim Acta A Mol Biomol Spectrosc; 2013 Aug; 112():52-61. PubMed ID: 23659951
[TBL] [Abstract][Full Text] [Related]
14. Synthesis, structural, spectroscopic studies, NBO analysis, NLO and HOMO-LUMO of 4-methyl-N-(3-nitrophenyl)benzene sulfonamide with experimental and theoretical approaches.
Sarojini K; Krishnan H; Kanakam CC; Muthu S
Spectrochim Acta A Mol Biomol Spectrosc; 2013 May; 108():159-70. PubMed ID: 23466326
[TBL] [Abstract][Full Text] [Related]
15. FT-IR, UV-vis, 1H and 13C NMR spectra and the equilibrium structure of organic dye molecule disperse red 1 acrylate: a combined experimental and theoretical analysis.
Cinar M; Coruh A; Karabacak M
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Dec; 83(1):561-9. PubMed ID: 21958518
[TBL] [Abstract][Full Text] [Related]
16. Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV and NBO analysis of 2-chlorobenzonitrile by density functional method.
Krishnan AR; Saleem H; Subashchandrabose S; Sundaraganesan N; Sebastain S
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Feb; 78(2):582-9. PubMed ID: 21190895
[TBL] [Abstract][Full Text] [Related]
17. Molecular structure (monomeric and dimeric structure) and HOMO-LUMO analysis of 2-aminonicotinic acid: a comparison of calculated spectroscopic properties with FT-IR and UV-vis.
Karabacak M; Kose E; Atac A
Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jun; 91():83-96. PubMed ID: 22366618
[TBL] [Abstract][Full Text] [Related]
18. Quantum mechanical and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV) investigations of antiepileptic drug Ethosuximide.
Chamundeeswari SP; Samuel EJ; Sundaraganesan N
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Dec; 83(1):478-89. PubMed ID: 21943716
[TBL] [Abstract][Full Text] [Related]
19. Molecular structure investigation and spectroscopic studies on 2,3-difluorophenylboronic acid: a combined experimental and theoretical analysis.
Karabacak M; Kose E; Atac A; Ali Cipiloglu M; Kurt M
Spectrochim Acta A Mol Biomol Spectrosc; 2012 Nov; 97():892-908. PubMed ID: 22902933
[TBL] [Abstract][Full Text] [Related]
20. Vibrational spectroscopic (FT-IR, FT-Raman, ¹H NMR and UV) investigations and computational study of 5-nitro-2-(4-nitrobenzyl) benzoxazole.
Bhagyasree JB; Varghese HT; Panicker CY; Samuel J; Van Alsenoy C; Bolelli K; Yildiz I; Aki E
Spectrochim Acta A Mol Biomol Spectrosc; 2013 Feb; 102():99-113. PubMed ID: 23220524
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
