© DFT And MP2 Vibrational Spectra And Assignments For Gauche N-Methyleneformamide CH2=N-CHO Badawi, HM ELSEVIER SCIENCE BV, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM; pp: 9-15; Vol: 617 King Fahd University of Petroleum & Minerals Summary The conformational behavior of N-methyleneformamide CH2=N-CHO was investigated by DFT-B3LYP and MP2 calculations with G** basis set. The molecule was predicted by both levels to exist predominantly in the non-planar gauche structure as a result of pronounce repulsive interaction between the carbonyl oxygen and the lone-pair on the nitrogen that overcame the conjugation between the C=N and C=O moieties. The vibrational frequencies were computed at the DFT- B3LYP and the MP2 levels and the calculated infrared and Raman spectra of the molecule in the gauche conformation were plotted. On comparison there was no significant change in the calculated vibrational line intensities of the infrared spectra by both levels. In the Raman spectra of the molecule the line intensity of some skeletal modes of the heavy atoms were noticed to significantly change as going from DFT to MP2 calculations. Complete vibrational assignments were made on the basis of normal coordinate calculations for the molecule. (C) 2002 Elsevier Science B.V. All rights reserved. References: AUBE J, 1991, J AM CHEM SOC, V113, P8965 BADAWI HM, 1994, J MOL STRUCT THEOCHE, V303, P275 BADAWI HM, 1994, SPECTROCHIM ACTA A, V50, P383 BADAWI HM, 1995, THEOCHEM-J MOL STRUC, V343, P117 BADAWI HM, 1998, THEOCHEM-J MOL STRUC, V425, P227 BADAWI HM, 1998, THEOCHEM-J MOL STRUC, V452, P85 Copyright: King Fahd University of Petroleum & Minerals;

© BADAWI HM, 2000, ASIAN J SPECTROSC, V4, P29 BADAWI HM, 2002, J MOL STRUC-THEOCHEM, V583, P89 BRAUN D, 1998, POLYM BULL, V40, P189 CARREIRA LA, 1976, J PHYS CHEM-US, V80, P1149 CHAHOUA L, 1999, J AM CHEM SOC, V121, P5161 CHANTRY GW, 1971, RAMAN EFFECT, V1, CH2 CHERNIAK EA, 1966, J CHEM PHYS, V45, P104 DURIG JR, 1979, J CHEM PHYS, V71, P1175 DURIG JR, 1982, J CHEM PHYS, V76, P1723 DURIG JR, 1987, J CHEM PHYS, V87, P6303 DURIG JR, 1990, J MOL STRUCT, V223, P291 DURIG JR, 1990, J RAMAN SPECTROSC, V21, P359 DURIG JR, 1991, J PHYS CHEM-US, V95, P539 DURIG JR, 1993, J RAMAN SPECTROSC, V24, P335 DURIG JR, 1996, J MOL STRUCT, V380, P31 DYKE JM, 1999, J PHYS CHEM A, V103, P8239 FORNER W, 2000, J MOL STRUCT, V550, P43 FORNER W, 2001, J MOL MODEL, V7, P288 GUPTA RK, 1989, SPECTROCHIM ACTA A, V45, P595 HAGEMANN H, 1977, ANGEW CHEM INT EDIT, V16, P743 HAIST R, 1998, J MOL STRUCT, V445, P197 HASSNER A, 1986, ANGEW CHEM INT EDIT, V25, P478 KAMAL A, 1990, HETEROCYCLES, V31, P1377 KAMIYA N, 1991, J AM CHEM SOC, V113, P1826 KEIRNS JJ, 1968, J CHEM PHYS, V48, P3773 KIM DH, 2000, J MACROMOL SCI PURE, V37, P1141 LASKOWSKI BC, 1985, J CHEM PHYS, V82, P5089 LATYPOVA RG, 1976, ZH STRUKT KHIM, V17, P849 LEE JS, 2000, J POLYM SCI POL PHYS, V38, P1396 LI L, 2000, J POLYM SCI POL CHEM, V38, P4519 LOWEMA CK, 1990, J ORG CHEM, V55, P3755 MARK JE, 1996, PHYSICAL PROPERTIES MCCLELLAND RA, 1999, J AM CHEM SOC, V121, P3303 MCINTOSH MB, 1999, J AM CHEM SOC, V121, P884 MILLIGAN GL, 1995, J AM CHEM SOC, V117, P10449 NORDTOMME T, 1985, J MOL STRUCT, V128, P127 NORRIS P, 1995, TETRAHEDRON LETT, V36, P7811 RAUHUT G, 1999, J PHYS CHEM A, V103, P9086 SAKAIZUMI T, 1995, J MOL SPECTROSC, V171, P518 SCHWARTZ S, 1982, PLASTICS MAT PROCESS SCRIVEN EFV, 1988, CHEM REV, V88, P297 VAROTSIS C, 1999, J PHYS CHEM B, V103, P3942 WILSON EB, 1955, MOL VIBRATIONS XU X, 2000, J APPL POLYM SCI, V78, P1402 XU XM, 2000, POLYM ENG SCI, V40, P2027 Copyright: King Fahd University of Petroleum & Minerals;

52. © YU KL, 1987, J ORG CHEM, V52, P2051 For pre-prints please write to: Copyright: King Fahd University of Petroleum & Minerals;