DFT Study on Two C_4N_(12)O_4 Isomers with Pagodane- and Isopagodane-like Structures
DFT Study on Two C_4N_(12)O_4 Isomers with Pagodane- and Isopagodane-like Structures作者机构：Department of Chemistry Shandong Normal University Jinan 250014 China
出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)
年 卷 期：2005年第24卷第11期
页 面：1264-1270页
核心收录：
学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070301[理学-无机化学]
基 金：This work was supported by the Natural Science Foundation of Shandong Province (Y2002G11)
主 题：two C4N12O4 isomers with pagodane-like structures high energy density material,B3LYP/6-31G* vibrational frequency heat of formation
摘 要：Geometries, energies, and vibrational frequencies for two C4N12O4 isomers with pagodane- and isopagodane-like structures have been calculated at the B3LYP/6-31G＊ *** 1 and 2 are of D2h and D2d symmetry, respectively. Heats of formation for the two C4N12O4 isomers have been estimated in this paper, indicating they would be reasonable candidates for high energy density materials.
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