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:
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6.
7.
8.
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10.
11.
12.
13.
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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
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