An analysis of the conformation and electronic structure of newly synthesized cryptand


Abbasoglu R. , GOK Y.

INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, cilt.42, ss.1013-1015, 2003 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 42 Konu: 5
  • Basım Tarihi: 2003
  • Dergi Adı: INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY
  • Sayfa Sayıları: ss.1013-1015

Özet

Using molecular mechanical methods (MM2, AMBER, OPLS), a confor-mational analysis of a newly synthesized cryptand is made and its stable conformations are determined. The electronic structures of the stable conformations are analysed by the AMI method, and its donor-acceptor characteristics are investigated.