caa a22 4500 60551240X CHVBK 20210128100655.0 cr unu---uuuuu 210128e20150401xx s 000 0 eng 10.1007/s00894-015-2632-2 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2632-2 Comparative theoretical investigation of the structures, energetics, and stabilities of C7N5H11cages [Elektronische Daten] [Jianying Zhang, Xuedong Gong] Carbon-nitrogen cages are the focus of much research due to their potential use as high energy density materials (HEDMs). Several such cage isomers of C7N5H11, created by modifying the most stable N12 cage, were examined by performing theoretical calculations to evaluate their suitability as potential HEDMs. Calculations were carried out with density functional theory and Møller-Plesset perturbation theory (MP2) using the basis sets 6-31+G(d,p) and cc-pvdz. The relative thermodynamic stabilities of the isomers were explored in two ways: (1) the thermodynamic stability of one isomer was compared to that of another isomer based on their relative energies; (2) the kinetic stabilities of the isomers were determined by calculating the corresponding bond-breaking energies. Springer-Verlag Berlin Heidelberg, 2015 Density functional theory nationallicence Second-order perturbation theory nationallicence Stability nationallicence Zhang Jianying College of Material and Chemical Engineering, ChuZhou University, 239000, ChuZhou, Anhui, China aut Gong Xuedong School of Chemical Engineering, Nanjing University of Science & Technology, 210094, Nanjing, Jiangsu, China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/4(2015-04-01), 1-8 1610-2940 21:4<1 2015 21 894 https://doi.org/10.1007/s00894-015-2632-2 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2632-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Zhang Jianying College of Material and Chemical Engineering, ChuZhou University, 239000, ChuZhou, Anhui, China aut NATIONALLICENCE 700 1- Gong Xuedong School of Chemical Engineering, Nanjing University of Science & Technology, 210094, Nanjing, Jiangsu, China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/4(2015-04-01), 1-8 1610-2940 21:4<1 2015 21 894