Ab initio and DFT calculations on 2-aminopyrimidine, 2-amino-4,6-dichloropyrimidine, and their dimers

被引：9
|
作者：
Hasanein, Ahmed Abd El-Gawad [1 ]
Senior, Samir Abd El-Aziz [1 ]
机构：
[1] Univ Alexandria, Dept Chem, Fac Sci, Alexandria 21321, Egypt
来源：
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN | 2007年 / 80卷 / 02期
关键词：
D O I：
10.1246/bcsj.80.307
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Optimum molecular geometries of 2-aminopyrimidine and 2-amino-4,6-dichloropyrimidine have been calculated by using MP2 and B3LYP methods with different extended basis sets. Dimer interactions for these two pyrimidine derivatives have been also investigated. Full geometry optimization at MP2 and B3LYP levels has been performed for the dimers. BSSE correction was made using the counterpoise method, and the H-bond energies have been calculated.
引用
收藏
页码：307 / 315
页数：9
相关论文
共 50 条
  • [1] INHIBITION OF POLIOVIRUS GROWTH BY 2-AMINO-4,6-DICHLOROPYRIMIDINE
    MARCIALIS, MA
    SCHIVO, ML
    UCCHEDDU, P
    GARZIA, A
    LODDO, B
    EXPERIENTIA, 1973, 29 (11): : 1442 - 1443
  • [2] A second monoclinic polymorph of 2-amino-4,6-dichloropyrimidine
    Fun, Hoong-Kun
    Chantrapromma, Suchada
    Jana, Subrata
    Chakrabarty, Rinku
    Goswami, Shyamaprosad
    ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE, 2008, 64 : O1659 - U1077
  • [3] INHIBITORY EFFECT OF 2-AMINO-4,6-DICHLOROPYRIMIDINE ON GROWTH OF VACCINIA VIRUS
    MARCIALIS, MA
    FLORE, O
    MARONGIU, ME
    POMPEI, R
    PANI, A
    MANCONI, PE
    EXPERIENTIA, 1979, 35 (03): : 321 - 322
  • [4] MECHANISM OF INHIBITORY ACTION OF 2-AMINO-4,6-DICHLOROPYRIMIDINE ON POLIOVIRUS GROWTH
    MARCIALIS, MA
    SCHIVO, ML
    ATZENI, A
    GARZIA, A
    LODDO, B
    EXPERIENTIA, 1973, 29 (12): : 1559 - 1561
  • [5] IRREVERSIBLE INACTIVATION BY 2-AMINO-4,6-DICHLOROPYRIMIDINE OF CERTAIN STRUCTURAL PROTEINS OF POLIOVIRUS
    LACOLLA, P
    MARCIALIS, MA
    FLORE, O
    SCHIVO, ML
    GARZIA, A
    LODDO, B
    EXPERIENTIA, 1975, 31 (07): : 797 - 798
  • [6] INVITRO AND INVIVO INHIBITORY ACTION OF 2-AMINO-4,6-DICHLOROPYRIMIDINE ON POLIO AND HERPES-VIRUS
    MARCIALIS, MA
    FLORE, O
    FIRINU, A
    LACOLLA, P
    GARZIA, A
    LODDO, B
    EXPERIENTIA, 1974, 30 (11): : 1272 - 1273
  • [7] INTERFERENCE BY 2-AMINO-4,6-DICHLOROPYRIMIDINE WITH TOMATO BUSHY STUNT VIRUS IN GOMPHRENA-GLOBOSA LEAVES
    PENNAZIO, S
    LUISONI, E
    LACOLLA, P
    MICROBIOLOGICA, 1981, 4 (03): : 353 - 357
  • [8] Solid state effects in 4,6-dichloropyrimidine studied by 35Cl-NQR spectroscopy and ab initio calculations
    Latosinska, JN
    Kasprzak, J
    ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 2000, 55 (1-2): : 343 - 347
  • [9] PREPARATION OF 2,5-DIAMINO-4,6-DICHLOROPYRIMIDINE
    TEMPLE, C
    SMITH, BH
    MONTGOMERY, JA
    JOURNAL OF ORGANIC CHEMISTRY, 1975, 40 (21): : 3141 - 3142
  • [10] SNAr Reactions on 2-Amino-4,6-dichloropyrimidine-5-carb aldehyde
    Trilleras, Jorge
    Perez-Gamboa, Alfredo
    Quiroga, Jairo
    MOLBANK, 2022, 2022 (03)
12345