Quantum mechanical studies of conformers, molecular structures and vibrational characteristics of hetero-cyclic organics: Nicotinic acid and 2-fluoronicotinic acid

Journal of Chemical and Pharmaceutical Research

Volumn 3, Issue 1, 2011, Pages 737-755

  Singh, Priyanka ^a   Singh, N P ^a   Yadav, R A ^b  

^a UP (PG) Autonomous College   (India)

^b BANARAS HINDU UNIVERSITY   (India)

Author keywords

Ab initio calculations; Atomic charges; Molecular geometries; Nicotinic acid and 2 fluoronicotinic acid; Vibrational frequencies

Indexed keywords

MOLECULAR VIBRATIONS; QUANTUM THEORY; VIBRATIONAL SPECTRA;

AB INITIO CALCULATIONS; ATOMIC CHARGE; DENSITY FUNCTIONAL THEORY METHODS; DEPOLARIZATION RATIO; MOLECULAR GEOMETRIES; NICOTINIC ACID; QUANTUM-MECHANICAL STUDY; RAMAN ACTIVITIES;

MOLECULAR STRUCTURE;

EID: 80053475535     PISSN: None     EISSN: 09757384     Source Type: Journal    
DOI: None     Document Type: Article

References (30)

1. S Gao; J W Liu; L H Huo; Z Z Sun; J S Gao; S W Ng. Acta Cryst.,2004, 60, 363.
2. L A Carlson, J. Intern. Med., 2005, 258, 94-114.
3. S Everts. Chem. Eng. News., 2008, 86,1-56.
4. D Z Liu; K Y Gao; L B Cheng. Dyes and Pigments., 1997, 33, 87-89.
5. W B Wright; G S D King. Acta Cryst., 1953, 6,305-317.
6. M R Hudson; D G Allis; B S Hudson. Chem. Phy. Lett., 2009, 473, 81-87.
7. F Wang; K A Berglund. Ind. Eng. Chem. Res., 20003, 9, 2101-2104.
8. O Sala; N S Goncalves; L K Noda. J. Mol. Struc., 2001, 411, 565-566.
9. P Koczon; J C Dobrowolski; W Lewandowski; A P Mazurek. J. Mol. Struc., 2003, 655, 89-95.
10. http://pubs.acs.org | doi: 10.1021/jo01058a., 1962, 514, 27.
11. J F Wojcik; T H Stock; J. Phys. Chem., 1969, 73, 2153-2157.
12. S M Park; K Kim; M S Kim; J. of Mol. Struc., 1995, 344,195-203.
13. M Kumar; R A Yadav. Spectrochim. Acta, communicated.
14. M J Frisch; GW Trucks; HB Schlegel; G E Scuseria; M A Robb; J R Cheeseman; J A Montgomery Jr.; T Vreven; K N Kudin; J C Burant; J M Millam; S S Iyengar; J Tomasi; V Barone; B Mennucci; M Cossi; G Scalmani; N Rega; G A Petersson; H Nakatsuji; M Hada; M Ehara; K Toyota; R Fukuda; J Hasegawa; M Ishida; T Nakajima; Y Honda; O Kitao; H Nakai; M Klene; X. Li; J E Knox; H P Hratchian; J B Cross; C Adamo; J Jaramillo; R Gomperts; RE Stratmann; O Yazyev; A J Austin; R Cammi; C Pomelli; J W Ochterski; P Y Ayala; K Morokuma; G A Voth; P Salvador; J J Dannenberg; V G Zakrzewski; S Dapprich; A D Daniels; M C Strain; O Farkas; D K Malick; A D Rabuck; K Raghavachari; J B Foresman; J V Ortiz; Q Cui, A G Baboul; S Clifford; J Cioslowski; B B Stefanov; G Liu; A Liashenko; P Piskorz; I Komaromi; R L Martin; D J Fox; T Keith; M A Al-Laham; CY Peng; A Nanayakkara; M Challacombe; P M W Gill; B Johnson; W Chen; M W Wong; C Gonzalez and J A Pople. Gaussian 03, Revision C. 02, Gaussian, Inc., Wallingford, CT, 2004.
15. P Hohenberg; W Kohn. Phys. Rev., 1964, 136, B864-B871.
16. D Becke. J. Chem. Phys., 1993, 98, 5648-5652.
17. C Lee; W Yang; R G Parr. Phys. Rev., 1988, 37, B785-B789.
18. H B Schlegel. J. Comput. Chem., 1982, 3, 214-218.
19. A Frisch; A B Nielson; A J Holder. GAUSSVIEW User Manual, Gaussian Inc.; Pittsburgh, PA, 2000.
20. N Sundaraganesan; S Ilakiamani; H Saleem; P M Wojciechowski; D Michalska. Spectrochim. Acta A 2005, 61, 2995-3001.
21. V. Krishnakumar, G. Keresztury, T. Sundius, R. Ramasamy, J. Mol. Struct., 2004, 702, 9-21.
22. G. Varsanyi, Vibrational Spectra of Benzene Derivatives, Academic Press, New York, 1969.
23. R A Yadav; M Kumar; R Singh; P Singh; S Jaiswal; G Srivastav; R L Prasad. Spectrochim. Acta., 2008, 71A,1565-1570.
24. N Sundaraganesan; B D Joshua; C Meganathan; R Meenashi; J P Cornard.Spectrochim. Acta., 2008,70A, 376-383.
25. M Silverstein; G C. Basseler; C Morill. Spectrometric Identification of Organic Compounds, Wiley, New York 1981.
26. M Szafran; J Koput. J. Mol. Struc., 2001, 439, 565.
27. G Socrates. Infrared Characteristic Group Frequencies, Wiley, New York, 1980.
28. J K Wilmshurst; H J Bernstein. Can. J. of Chem., 1957, 35, 1183.
29. M K Bruska; J Piechota; Mol. Stimul., 2008, 34, 1041-1050.
30. S K Lin; Int. J. Mol. Sci., 2001, 2, 10-39.