Atıf İçin Kopyala
Turker L., Gumus S.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.679, sa.3, ss.143-147, 2004 (SCI-Expanded)
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Yayın Türü:
Makale / Tam Makale
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Cilt numarası:
679
Sayı:
3
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Basım Tarihi:
2004
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Doi Numarası:
10.1016/j.theochem.2004.03.023
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Dergi Adı:
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
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Derginin Tarandığı İndeksler:
Science Citation Index Expanded (SCI-EXPANDED), Scopus
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Sayfa Sayıları:
ss.143-147
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Anahtar Kelimeler:
cyclacenes, boron, nitrogen, silicon, germanium, AM1 calculations, CRYPTOANNULENIC BEHAVIOR, AM1 TREATMENT, CORANNULENES, CONJUGATION, HUCKEL, CARBON
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Orta Doğu Teknik Üniversitesi Adresli:
Hayır
Özet
AM1 type semi-empirical (RHF) calculations are used for investigation of the structural and electronic properties of boron, nitrogen, silicon and germanium embedded cyclacenes. All structures are found to be stable but endothermic. While nitrogen substitution has stabilizing effect on the parent cyclacene, boron, silicon or germanium destabilize the parent structure. (C) 2004 Elsevier B.V. All rights reserved.