Atıf İçin Kopyala
Turker L.
JOURNAL OF MOLECULAR STRUCTURE, cilt.407, ss.217-220, 1997 (SCI-Expanded)
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Yayın Türü:
Makale / Tam Makale
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Cilt numarası:
407
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Basım Tarihi:
1997
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Doi Numarası:
10.1016/s0022-2860(96)09598-1
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Dergi Adı:
JOURNAL OF MOLECULAR STRUCTURE
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Derginin Tarandığı İndeksler:
Science Citation Index Expanded (SCI-EXPANDED), Scopus
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Sayfa Sayıları:
ss.217-220
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Anahtar Kelimeler:
cyclacene, cryptoannulenic effect, heat of formation, frontier molecular orbital energy, AM1 calculation, FORCE-FIELD, CORANNULENES, SIMULATION
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Orta Doğu Teknik Üniversitesi Adresli:
Hayır
Özet
Semiempirical molecular orbital calculations at the level of AM1 type were carried out on Huckel type cyclacenes having arenoid rings (R) of 2-10. It has been found that the cryptoannulenic effect highly influences the molecular orbital characteristics of these systems. (C) 1997 Elsevier Science B.V.