A Química Quântica na compreensão de teorias de Química Orgânica

Química Nova

Régis Casimiro Leal¹  José Machado Moita Neto²  Francisco Das Chagas Alves Lima²  Chistiane Mendes Feitosa² 

[1] ,Universidade Federal do Piauí Departamento de Química Centro de Ciências da NaturezaTeresina PI ,Brasil

关键词: organic chemistry;    teaching chemistry;    quantum chemistry;   

DOI  :  10.1590/S0100-40422010000500037

来源: SciELO

【 摘 要 】

Quantum chemical calculations were performed in order to obtain molecular properties such as electronic density, dipole moment, atomic charges, and bond lengths, which were compared to qualitative results based on the theories of the organic chemistry. The quantum chemistry computational can be a useful tool to support the main theories of the organic chemistry.

【 授权许可】

CC BY-NC   
 All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License