IMPROVED METHOD FOR CALCULATION OF CNDO-2 CONFORMATIONS IN CONJUGATED MOLECULES

被引：29
|
作者：
JANSSEN, J
LUTTKE, W
机构：
来源：
JOURNAL OF MOLECULAR STRUCTURE | 1979年 / 55卷 / 02期
关键词：
D O I：
10.1016/0022-2860(79)80217-3
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
引用
收藏
页码：265 / 281
页数：17
相关论文
共 50 条
  • [21] SOME REMARKS CONCERNING APPLICATION OF CLASSICAL CNDO-2 METHOD TO PHOSPHORUS-CONTAINING MOLECULES
    LABARRE, JF
    LEIBOVICI, C
    JOURNAL OF MOLECULAR STRUCTURE, 1975, 25 (02) : 445 - 446
  • [22] BULK MODULUS ALUMINUM STUDIES BY CNDO-2 METHOD
    FOURNIER, M
    RABINOWITCH, A
    BENET, S
    BRUNET, S
    COMPTES RENDUS HEBDOMADAIRES DES SEANCES DE L ACADEMIE DES SCIENCES SERIE B, 1976, 282 (16): : 349 - 351
  • [23] CNDO-2 CALCULATION OF ABSOLUTE INFRARED INTENSITIES OF A SERIES OF MONOSUBSTITUTED ETHYLENES
    BROWNLEE, RT
    MUNDAY, J
    TOPSOM, RD
    KATRITZKY, AR
    JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1973, (03): : 349 - 354
  • [24] COUPLED CALCULATION OF VIBRATIONAL FREQUENCIES AND INTENSITIES .1. CALCULATION OF INTENSITIES BY A CNDO-2 METHOD WITH EXTENDED BASIS SET
    SPIEKERMANN, M
    BOUGEARD, D
    OELICHMANN, HJ
    SCHRADER, B
    THEORETICA CHIMICA ACTA, 1980, 54 (04): : 301 - 313
  • [25] CNDO-2 CALCULATION ON HELICAL CONFORMATIONS OF A TETRAPEPTIDE OF POLY-L-ALANINE .5. PHI-PSI ENERGY SURFACE
    STYMNE, H
    WETTERMA.G
    SCHOR, R
    DAVID, CW
    JOURNAL OF PHYSICAL CHEMISTRY, 1973, 77 (25): : 3033 - 3035
  • [26] STRUCTURE OF OXIDIZED DISULFIDE BONDS AS CALCULATED BY CNDO-2 METHOD
    GILLBRO, T
    PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 1978, 4 (02): : 133 - 135
  • [27] COMPLETE OPTIMIZATION OF GEOMETRY OF MOLECULES OF NITRO-COMPOUNDS AS CNDO-2 APPROXIMATION
    BELIK, AV
    SHLYAPOCHNIKOV, VA
    BULLETIN OF THE ACADEMY OF SCIENCES OF THE USSR DIVISION OF CHEMICAL SCIENCE, 1977, 26 (12): : 2588 - 2590
  • [28] SEMIEMPIRICAL METHOD BASED ON LOCALIZED AND DELOCALIZED BOND IDEA - SIMPLIFIED CNDO-2 METHOD (CNDO-2-S)
    GAYOSO, J
    COMPTES RENDUS HEBDOMADAIRES DES SEANCES DE L ACADEMIE DES SCIENCES SERIE C, 1975, 280 (03): : 105 - 108
  • [29] THE NMR-STUDY AND CNDO-2 MOLECULAR-ORBITAL CALCULATION OF SILACYCLOBUTANES
    KRAPIVIN, AM
    MAGI, M
    SVERGUN, VI
    ZAHARJAN, RZ
    BABICH, ED
    USHAKOV, NV
    JOURNAL OF ORGANOMETALLIC CHEMISTRY, 1980, 190 (01) : 9 - 33
  • [30] STUDIES OF THYROTROPIN-RELEASING-HORMONE .1. CNDO-2 STUDIES OF CONFORMATIONS OF RESIDUES
    ABDULNUR, SF
    FLURRY, RL
    BOPP, JM
    JOURNAL OF THEORETICAL BIOLOGY, 1976, 59 (01) : 189 - 203
12345