214 related articles for article (PubMed ID: 21640640)
1. Spectral investigation of the intramolecular charge-transfer in some aminotriazole Schiff bases.
Issa YM; Hassib HB; Abdelaal HE; Kenawi IM
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Sep; 79(5):1364-74. PubMed ID: 21640640
[TBL] [Abstract][Full Text] [Related]
2. Conformational stability, the spectroscopic (FT-IR and UV), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 6,8-diphenylimidazo[1,2-α]pyrazine molecule by ab initio HF and density functional methods.
Sıdır İ; Sıdır YG; Kayagil İ
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Oct; 81(1):339-52. PubMed ID: 21782498
[TBL] [Abstract][Full Text] [Related]
3. MP2, density functional theory, and molecular mechanical calculations of C-H...pi and hydrogen bond interactions in a cellulose-binding module-cellulose model system.
Mohamed MN; Watts HD; Guo J; Catchmark JM; Kubicki JD
Carbohydr Res; 2010 Aug; 345(12):1741-51. PubMed ID: 20580346
[TBL] [Abstract][Full Text] [Related]
4. 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]
5. 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]
6. DFT computations and spectroscopic analysis of a pesticide: chlorothalonil.
Dhas DA; Joe IH; Roy SD; Freeda TH
Spectrochim Acta A Mol Biomol Spectrosc; 2010 Sep; 77(1):36-44. PubMed ID: 20537938
[TBL] [Abstract][Full Text] [Related]
7. Molecular structure, anharmonic vibrational frequencies and NBO analysis of naphthalene acetic acid by density functional theory calculations.
Kavitha E; Sundaraganesan N; Sebastian S; Kurt M
Spectrochim Acta A Mol Biomol Spectrosc; 2010 Oct; 77(3):612-9. PubMed ID: 20650677
[TBL] [Abstract][Full Text] [Related]
8. Synthesis, characteristic and theoretical investigation of the structure, electronic properties and second-order nonlinearity of salicylaldehyde Schiff base and their derivatives.
Tang GD; Zhao JY; Li RQ; Yuan-Cao ; Zhang ZC
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Jan; 78(1):449-57. PubMed ID: 21159548
[TBL] [Abstract][Full Text] [Related]
9. The spectroscopic (FT-IR, FT-Raman), NCA, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of L-cysteine by ab inito HF and density functional method.
Chandra S; Saleem H; Sebastian S; Sundaraganesan N
Spectrochim Acta A Mol Biomol Spectrosc; 2011 May; 78(5):1515-24. PubMed ID: 21377921
[TBL] [Abstract][Full Text] [Related]
10. The prototropic tautomerism and substituent effect through strong electron-withdrawing group in (E)-5-(diethylamino)-2-[(3-nitrophenylimino)methyl]phenol.
Albayrak C; Kaştaş G; Odabaşoğlu M; Frank R
Spectrochim Acta A Mol Biomol Spectrosc; 2013 Oct; 114():205-13. PubMed ID: 23770510
[TBL] [Abstract][Full Text] [Related]
11. Aromaticity balance, π-electron cooperativity and H-bonding properties in tautomerism of salicylideneaniline: the quantum theory of atoms in molecules (QTAIM) approach.
Karabıyık H; Sevinçek R; Petek H; Aygün M
J Mol Model; 2011 Jun; 17(6):1295-309. PubMed ID: 20820826
[TBL] [Abstract][Full Text] [Related]
12. Charge-assisted intramolecular hydrogen bonds in disubstituted cyclohexane derivatives.
Lopes Jesus AJ; Redinha JS
J Phys Chem A; 2011 Dec; 115(48):14069-77. PubMed ID: 22026642
[TBL] [Abstract][Full Text] [Related]
13. N,N'-dipyridoxyl Schiff bases: synthesis, experimental and theoretical characterization.
Beyramabadi SA; Morsali A; Khoshkholgh MJ; Esmaeili AA
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Dec; 83(1):467-71. PubMed ID: 21943715
[TBL] [Abstract][Full Text] [Related]
14. Experimental and theoretical studies on 4-(2,4-dichlorobenzylideneamino)antipyrine and 4-(2,6-dichlorobenzylideneamino)antipyrine.
Sun YX; Wei WX; Hao QL; Lu LD; Wang X
Spectrochim Acta A Mol Biomol Spectrosc; 2009 Aug; 73(4):772-81. PubMed ID: 19406686
[TBL] [Abstract][Full Text] [Related]
15. Impact of proton transfer phenomena on the electronic structure of model Schiff bases: an AIM/NBO/ELF study.
Panek JJ; Filarowski A; Jezierska-Mazzarello A
J Chem Phys; 2013 Oct; 139(15):154312. PubMed ID: 24160518
[TBL] [Abstract][Full Text] [Related]
16. Charge transfer interaction of intermolecular hydrogen bonds in 7-azaindole(MeOH)n (n = 1, 2) with IR-dip spectroscopy and natural bond orbital analysis.
Kageura Y; Sakota K; Sekiya H
J Phys Chem A; 2009 Jun; 113(25):6880-5. PubMed ID: 19496582
[TBL] [Abstract][Full Text] [Related]
17. Theoretical NMR spectroscopic analysis of the intramolecular proton transfer mechanism in ortho-hydroxyaryl (Un-)substitued Schiff bases.
Zarycz N; Aucar GA
J Phys Chem A; 2008 Sep; 112(37):8767-74. PubMed ID: 18729345
[TBL] [Abstract][Full Text] [Related]
18. Theoretical and spectroscopic study of nickel(II) porphyrin derivatives.
Berríos C; Cardenas-Jirón GI; Marco JF; Gutiérrez C; Ureta-Zañartu MS
J Phys Chem A; 2007 Apr; 111(14):2706-14. PubMed ID: 17388370
[TBL] [Abstract][Full Text] [Related]
19. Intramolecular charge delocalization and nonlinear optical properties of push-pull chromophore 1-(4-N,N-dimethylaminopyridinium) acetic acid bromide monohydrate from vibrational spectra.
John CJ; Amalanathan M; Sajan D; Lakshmi KU; Joe IH
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Jan; 78(1):264-72. PubMed ID: 21036101
[TBL] [Abstract][Full Text] [Related]
20. Quantum chemical computations and Fourier transform infrared spectral studies of a nonlinear food dye E110.
Snehalatha M; Sekar N; Jayakumar VS; Joe IH
Spectrochim Acta A Mol Biomol Spectrosc; 2008 Jan; 69(1):82-90. PubMed ID: 17524763
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
