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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 30, Number 6
JKCSEZ 30(6)
December 20, 1986

Title	Theoritical Studies on Structure of 4H-Pyran-4-one and Its Sulfur Analogues 4H-Pyran-4-one과 그의 황 유도체의 구조에 관한 이론적 연구
Author	Ikchoon Lee, Hyeong Yeoun Park, Young Ki Kim 이익춘, 박형연, 김영기
Keywords
Abstract	MNDO and MINDO/3 방법을 사용하여 평면분자인 4H-pyran-4-one(Ⅰ), 4H-pyran-4-thione(Ⅱ), 4H-thiapyran-4-one (Ⅲ), 4H-thiapyran-4-thione(Ⅳ)의 구조를 결정하여 기하학적구조와 물리화학적 성질 특히 많은 논의의 대상이 되어온 방향적성을 연구하였으며 마이크로파 분광실험의 결과와 잘 일치함을 밝혔다. 방향족성의 크기는 (Ⅳ) > (Ⅲ) > (Ⅱ) > (Ⅰ)의 순위이며 이것은 탄소원자보다 전기음성도가 월등하게 큰 산소원자가 전자 비편재화를 방해하는데 기인되는것이었고 또 쌍극자모멘트의 크기 순위는 (Ⅱ) > (Ⅳ) > (Ⅰ) > (Ⅲ) 카르보닐기 (C=O 또는 C=S)의 길이순위임을 알았다. Structures of 4H-pyran-4-one(Ⅰ), 4H-pyran-4-thione(Ⅱ), 4H-thiapyran-4-one (Ⅲ), 4H-thiapyran-4-thione(Ⅳ) have been determined by MNDO and MINDO/3 methods. Geometries and physicochemical properties, especially the aromaticity, were found to agree well with the results of microwave experiments. The order of aromaticity was found to be (Ⅳ) > (Ⅲ) > (Ⅱ) > (Ⅰ), which demonstrated inhibitory effect of strongly electronegative oxygen atom on the electron delocaligation, and the order of dipole moment, (Ⅱ) > (Ⅳ) > (Ⅰ) > (Ⅲ), indicated the dominant contribution of the bond length of carbonyl group (C=O or C=S).
Page	495 - 499
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