Ab Initio and Molecular Mechanics (MM2 and MM3) Calculations of Positively Charged Conjugated Nitrogen-Containing Compounds

被引：0
|
作者：
McGaughey, G. B.
Stewart, E. L.
Bowen, J. P.
机构：
来源：
Journal of Computational Chemistry | / 17卷 / 12期
关键词：
D O I：
暂无
中图分类号：
学科分类号：
摘要：
引用
收藏
相关论文
共 50 条
  • [41] Molecular mechanics (MM3) calculations on some oxygen-containing phosphorous (coordination IV) compounds.
    Bowen, JP
    Stewart, EL
    Nevins, N
    Allinger, NL
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1998, 216 : U697 - U697
  • [42] MOLECULAR MECHANICS (MM3) - CALCULATIONS OF FURAN, VINYL ETHERS, AND RELATED-COMPOUNDS
    ALLINGER, NL
    YAN, LQ
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1993, 115 (25) : 11918 - 11925
  • [43] MM3 calculations of aromatic heterocyclic compounds: Sulfur-nitrogen containing molecules
    Yang, LR
    Allinger, NL
    THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1996, 370 (01): : 71 - 83
  • [44] Molecular mechanics (MM3(π)) conformational analysis of molecules containing conjugated π-electron fragments: a molecular tweezer
    Kotev, M. I.
    Ivanov, P. M.
    BULGARIAN CHEMICAL COMMUNICATIONS, 2008, 40 (04): : 505 - 511
  • [45] Anharmonic Molecular Mechanics: Ab Initio Based Morse Parametrizations for the Popular MM3 Force Field
    Shannon, R. J.
    Hornung, B.
    Tew, D. P.
    Glowacki, D. R.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2019, 123 (13): : 2991 - 2999
  • [46] An ab initio study of the conformational preferences of α and β substituted cyclohexanones:: Application to molecular mechanics, MM3(98)
    Sorensen, J
    Bowen, JP
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1998, 216 : U717 - U717
  • [47] An ab initio study of the electrostatics of protonated amines: application to the molecular mechanics (MM3) force field
    Sorensen, JB
    Lewin, AH
    Bowen, JP
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2003, 623 : 145 - 158
  • [48] Molecular mechanics (MM3) force field development for tetravalent boron containing compounds.
    Fisher, LS
    Holme, TA
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1999, 217 : U684 - U684
  • [49] MOLECULAR MECHANICS CALCULATIONS (MM2) ON ORGANOMETALLANES OF GERMANIUM, TIN, AND LEAD
    ALLINGER, NL
    QUINN, MI
    CHEN, KS
    THOMPSON, B
    FRIERSON, MR
    JOURNAL OF MOLECULAR STRUCTURE, 1989, 194 : 1 - 18
  • [50] Rotational barriers of disilane, hexafluorodisilane, and hexamethyldisilane: Ab initio, density functional, and molecular mechanics (MM3) studies
    Cho, SG
    Rim, OK
    Park, G
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1997, 18 (12) : 1523 - 1533
12345