Theoretical potential functions and vibrational analysis for halocarbonyl azides CXO-NNN (X=F, Cl and Br)

Journal of Molecular Modeling

Volumn 9, Issue 2, 2003, Pages 124-133

  Badawi, Hassan M ^a   Förner, Wolfgang ^a   Al Ghamdi, Khalid S ^a  

^a KING FAHD UNIVERSITY OF PETROLEUM AND MINERALS   (Saudi Arabia)

Author keywords

Bromocarbonyl azide; Chlorocarbonyl azide; Fluorocarbonyl azide; Rotational barriers; Vibrational spectra and assignments

Indexed keywords

AZIDE; BROMINE; CHLORINE; FLUORINE; HALOCARBON;

ANALYTIC METHOD; ARTICLE; CALCULATION; CHEMICAL STRUCTURE; CIS TRANS ISOMERISM; CONFORMATION; CONTROLLED STUDY; ENERGY; EQUILIBRIUM CONSTANT; MATHEMATICAL COMPUTING; PHASE TRANSITION; PRIORITY JOURNAL; PROCESS OPTIMIZATION; STRUCTURE ANALYSIS; THEORETICAL STUDY; VIBRATION;

AZIDES; BROMINE; CHLORINE; FLUORINE; HALOGENS; KINETICS; MODELS, THEORETICAL; MOLECULAR CONFORMATION; ORGANIC CHEMICALS; SPECTROPHOTOMETRY, INFRARED; SPECTRUM ANALYSIS, RAMAN; STEREOISOMERISM; THERMODYNAMICS;

EID: 0141976169     PISSN: 16102940     EISSN: None     Source Type: Journal    
DOI: 10.1007/S00894-003-0124-2     Document Type: Article

References (40)

1. Mack HG, Oberhammer H, Della Vedova CO (1989) J Mol Struct (Theochem) 200:277-288
2. Krutules KA, Sullivan JF, Guirgis GA, Phan H, Durig JR (1993) J Mol Struct 293:23-35
3. Durig JR, Guirgis JA, Krutules KA, Phan H, Stidham HD (1994) J Raman Spectrosc 25:221-232
4. Gobbato K, Vedova COD, Mack HG (1994) Spectrochim Acta Part A 50:897-902
5. Kamal A (1990) Heterocycles 7:1377-1391
6. Nguyen MT, Hajnal MR, Vanquickenborne LG (1991) J Mol Struct 231:185-193
7. Jonas V, Frenking G (1991) Chem Phys Lett 177:175-183
8. Mack HG, Oberhammer H (1992) J Mol Struct (Theochem) 258:197-198
9. Sullivan JF, Nandy SK, Lee MJ, Durig JR (1992) J Raman Spectrosc 23:51-60
10. Sullivan JF, Nandy SK, Lee MJ, Durig JR (1992) J Mol Struct 266:271-276
11. Mack HG, Vedova COD, Willner H (1993) J Mol Struct 291:197-209
12. Gorbatenko VI (1993) Tetrahedron 16:3227-3257
13. Klapstein D, Nau WM (1994) J Mol Struct 317:59-67
14. Picard JA, Bousley RF, Lee HT, Hamelehle KL, Krause BR, Minton LL, Sliskovic DR, Stanfield RL (1994) J Med Chem 37:2394-2400
15. Vedova COD (1992) Spectrochim Acta Part A 8:1179-1185
16. Durig JR, Guirgis GA, Krutules KA (1995) J Mol Struct 354:1-14
17. Al-Saadi A, Badawi HM (2002) J Mol Struct (Theochem) 582:11-26
18. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA, Stratman RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Baboul AG, Stefanov BB, Liu C, Liashenko A, Piskorz P, Komaromi, I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill PMW, Johnson BG, Chen W, Wong MW, Andres JL, Gonzales C, Head-Gordon M, Replogle ES, Pople JA (1998) Gaussian 98. Gaussian, Pittsburgh, Pa.
19. Wilson EB, Decius JC, Cross PC (1995) Molecular vibrations. McGraw-Hill, New York
20. Förner W, Badawi HM (2001) J Mol Model 7:288-305
21. Chantry GW (1997) In: Anderson A (ed) The Raman effect, vol 1. Mercel Dekker, New York, Chap 2
22. Hassner A, Stern M (1986) Angew Chem Int Ed Engl 25:478-479
23. Yu KL, Johnson RL (1987) J Org Chem 52:2051-2059
24. Scriven EFV, Turnabull K (1988) Chem Rev 88:297-368
25. Lowe-Ma CK, Nissan RA, Wilson WS (1990) J Org Chem 55:3755-3761
26. Kamiya N, Shiro Y, Iwata T, Iizulka T, Iwasaki H (1991) J Am Chem Soc 113:1826-1829
27. Aube J, Milligan GL (1991) J Am Chem Soc 113:8965-8966
28. Norris P, Horton D, Levine BR (1995) Tetrahedron Lett 36:7811-7814
29. Milligan GL, Mossman CJ, Aube J (1995) J Am Chem Soc 117:10449-10459
30. Haist R, Mack HG, Vedova COD, Cutin EH, Oberhammer H (1998) J Mol Struct 445:197-205
31. Dyke JM, Groves AP, Morris A, Ogden JS (1999) J Phys Chem A 103:8239-8245
32. Rauhut G, Eckert F (1999) J Phys Chem A 103:9086-9092
33. McIntosch MB, Hartle TJ, Allcock HR (1999) J Am Chem Soc 121:884-885
34. McClelland RA, Ahmed A, Dicks AP, Licence VE (1999) J Am Chem Soc 121:3303-3310
35. Chahona L, Cai H, Fishbein JC (1999) J Am Chem Soc 121:5161-5169
36. Varotsis C, Vamvouka M (1999) J Phys Chem B 103:3942-3946
37. Li L, Wang C, Long Z, FU S (2000) J Polym Sci, Part A: Polym Chem 38:4519-4523
38. Badawi HM (2002) J Mol Struct (Theochem) 579:11-19
39. Badawi HM (2001) J Mol Struct (Theochem) 583:89-97
40. Badawi HM, Förner W (2000) Asian J Spectrosc 4:29-37