2-Methoxyphenyl isocyanate and 2-Methoxyphenyl isothiocyanate: Conformers, vibration structure and multiplet Fermi resonance

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 91, Issue , 2012, Pages 261-268

  Yenagi, Jayashree ^a   Nandurkar, Anita R ^a   Tonannavar, J ^a  

^a KARNATAK UNIVERSITY   (India)

Author keywords

2 Methoxyphenyl isothiocyanate; B3LYP; Fermi resonance; Infrared; Raman, 2 Methoxyphenyl isocyanate

Indexed keywords

ASSIGNMENT OF; ASYMMETRIC MODES; B3LYP; BREATHING MODES; FERMI RESONANCES; ISOTHIOCYANATES; LIQUID SAMPLE; METHYL GROUP; PHENYL RINGS; RAMAN BANDS; RAMAN MODES; RAMAN SPECTRAL MEASUREMENTS; RAMAN, 2-METHOXYPHENYL ISOCYANATE; SIMILAR PATTERN; STRETCHING MODES; SYMMETRIC MODE; SYMMETRIC STRETCHING; VIBRATION STRUCTURE;

DEFORMATION; FUNCTIONAL GROUPS; INFRARED RADIATION; VIBRATION ANALYSIS;

RESONANCE;

ISOCYANIC ACID DERIVATIVE; ISOTHIOCYANIC ACID DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; INFRARED SPECTROPHOTOMETRY; RAMAN SPECTROMETRY;

ISOCYANATES; ISOTHIOCYANATES; MODELS, MOLECULAR; MOLECULAR CONFORMATION; SPECTROPHOTOMETRY, INFRARED; SPECTRUM ANALYSIS, RAMAN;

EID: 84859022040     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2012.01.024     Document Type: Article

References (22)

1. R. Sommerlade, P. Ekici, and H. Parlar Atmos. Environ. 40 2006 3306 3315
2. M.H. Karol, and J.A. Kramarik Toxicol. Lett. 89 2 1996 139 146
3. G.L. Caldow, and H.W. Thompson Spectrochim. Acta 13 1939 212 216
4. R.N. Kniseley, R.P. Hirschmann, and V.A. Fassel Spectrochim. Acta 23A 1960 109 127
5. D. Williams J. Chem. Phys. 8 1940 513 516
6. N.S. Ham, and J.S. Willis Spectrochim. Acta 16 1960 279 301
7. E. Lieber, C.N.R. Rao, and J. Ramachandran Spectrochim. Acta 13 1959 296 299
8. C.V. Stephenson, W.C. Coburn Jr., and W.S. Wilcox Spectrochim. Acta 17 1961 946 993
9. G.W. Chantry, E.A. Nicol, D.J. Harrison, A. Bouchy, and G. Roussy Spectrochim. Acta 30A 1974 1717 1722
10. R.J. Higgins, L.L. Combs, T.B. Malloy Jr., and R.L. Cook J. Mol. Struct. 28 1975 121 127
11. A. Bouchy, and G. Roussy J. Mol. Spectrosc. 65 1977 395 404
12. W.J. Balfour, T.W. Dingle, and R.S. Ram J. Mol. Spectrosc. 96 1982 306 312
13. S. Chakravarti, A.K. Sarkar, and S.B. Banerjee Indian J. Phys. 52B 1977 157 161
14. J.R. Tonannavar, Rekha Rao, A.M. Joshi, K. Suryanaryan Rao, and M.A. Shashidhar Indian J. Pure Appl. Phys. 26 1988 395 399
15. S.B. Doddamani, A. Ramoji, J. Yenagi, and J. Tonannavar Spectrochim. Acta A 67 2007 150 159
16. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, Ö. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, and D.J. Fox Gaussian 09, Revision A.1 2009 Gaussian, Inc. Wallingford, CT
17. A.P. Scott, and L. Radom J. Phys. Chem. 100 1996 16502 16513
18. T. Sundius, MOLVIB: a program for harmonic force field calculations, 435 QCPE Program No.807, 1991.
19. R. Dennington, T. Keith, and J. Millam GaussView, Version 5 2009 Semichem Inc. Shawnee Mission, KS
20. P. Mani, H. Umamaheswari, B. Dominic Joshua, and N. Sundaraganesan J. Mol. Struct.-Theochem. 863 2008 44 49
21. N.B. Colthup, L.H. Daly, and S.E. Wiberley Introduction to Infrared and Raman Spectroscopy 1964 Academic Press Inc. London
22. W.J. Balfour Spectrochim. Acta 39 A 1983 795 800