Vibrational Analyses Of Vinylsulfonamide CH2=CH-SO2NH2 Badawi, HA PERGAMON-ELSEVIER SCIENCE LTD, SPECTROCHIMICA ACTA PART AMOLECULAR AND BIOMOLECULAR SPECTROSCOPY; pp: 1445-1451; Vol: 61 King Fahd University of Petroleum & Minerals http://www.kfupm.edu.sa Summary The structure and conformational stability of vinyl sulfonamide CH2=CH-SO2NH2 were investigated by DFT-B3LYP/6-311 + G** and ab initio MP2/6-311 + G** calculations. From the calculations the molecule was predicted to exist predominantly in the gauche-syn (vinyl group nearly eclipses one of the S=O bonds and the NH2 and the SO2 moieties eclipse each other) conformation with the possibility of low abundance of the cis-syn and the gauche-anti forms. The asymmetric potential function for the internal rotation about C-S bond was determined for the molecule. The vibrational frequencies were computed at DFT-B3LYP level for the gauche-syn conformer of the molecule and its d(2)(C2H3-SO2ND2) and d(3)(C2D3-SO2NH2) deuterated species. Normal coordinate calculations were then carried out and the potential energy distributions were calculated for the molecule. (c) 2004 Elsevier B.V. All rights reserved. References: 1. 2. 3. 4. 5. 6. 7. 8. 9. 10. 11. 12. 13. © ALVAREZ RMS, 1995, SPECTROCHIM ACTA A, V51, P555 ALVEREZ RMS, 1998, J MOL STRUCT, V440, P213 BACKVALL JE, 1998, CHEM REV, V98, P2291 BADAWI HM, 2001, J MOL STRUC-THEOCHEM, V535, P103 BERNABEU MC, 2001, TETRAHEDRON-ASYMMETR, V12, P1811 CAIN BF, 1977, J MED CHEM, V20, P987 CHANTRY GW, 1971, RAMAN EFFECT, V1, PCH2 CHINCHILLA R, 1997, RRD ORG CHEM, V1, P437 DURIG JR, 1987, J CHEM PHYS, V87, P6303 DURIG JR, 1994, J MOL STRUCT, V328, P97 FORNER W, 2001, J MOL MODEL, V7, P288 FRISCH MJ, 1998, GAUSSIAN 98 GOUNEV TK, 1997, J MOL STRUCT, V437, P613 Copyright: King Fahd University of Petroleum & Minerals; http://www.kfupm.edu.sa 14. 15. 16. 17. 18. 19. 20. 21. 22. 23. 24. 25. 26. 27. 28. 29. 30. 31. 32. 33. JO OL, 1992, J MOL SPECTROSC, V152, P261 JOSHI S, 2003, BIOORG MED CHEM LETT, V13, P3747 KORTH HG, 1990, J PHYS CHEM-US, V94, P8835 MAKARA GM, 2001, TETRAHEDRON LETT, V42, P4123 NAHIMANA A, 2003, J INFECT DIS, V188, P1017 PATEL OG, 2004, TRENDS PARASITOL, V20, P1 PLIETKER B, 2000, TETRAHEDRON, V56, P873 PROCTER DJ, 1996, TETRAHEDRON, V52, P1841 RAABE G, 1996, J AM CHEM SOC, V118, P4622 RAYNER CM, 1994, CONTEMP ORG SYNTH, V1, P191 RAYNER CM, 1995, CONTEMP ORG SYNTH, V2, P409 RAYNER CM, 1996, CONTEMP ORG SYNTH, V3, P499 REUTER DC, 2003, SYNTHESIS-STUTT 1031, P2321 ROUSH WR, 2001, BIOORG MED CHEM LETT, V11, P2759 SHENAI BR, 2003, ANTIMICROB AGENTS CH, V47, P154 SIMPKINS NS, 1990, TETRAHEDRON, V46, P6951 TOZER MJ, 2002, BIOORGAN MED CHEM, V10, P425 ULMAN A, 1990, J AM CHEM SOC, V112, P7083 WILSON EB, 1955, MOL VIBRATIONS YANG KY, 1995, J PHYS CHEM-US, V99, P15035 For pre-prints please write to: abstracts@kfupm.edu.sa © Copyright: King Fahd University of Petroleum & Minerals; http://www.kfupm.edu.sa