We found a match
Your institution may have rights to this item. Sign in to continue.
- Title
Theoretical insight into the solvent effect of HO and formamide on the cooperativity effect in HMX complex.
- Authors
Meng, Rui-hong; Cao, Xiong; Hu, Shuang-qi; Hu, Li-shuang
- Abstract
The cooperativity effects of the H-bonding interactions in HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane)∙∙∙HMX∙∙∙FA (formamide), HMX∙∙∙HMX∙∙∙HO and HMX∙∙∙HMX∙∙∙HMX complexes involving the chair and chair-chair HMX are investigated by using the ONIOM2 (CAM-B3LYP/6-31++G(d,p):PM3) and ONIOM2 (M06-2X/6-31++G(d,p):PM3) methods. The solvent effect of FA or HO on the cooperativity effect in HMX∙∙∙HMX∙∙∙HMX are evaluated by the integral equation formalism polarized continuum model. The results show that the cooperativity and anti-cooperativity effects are not notable in all the systems. Although the effect of solvation on the binding energy of ternary system HMX∙∙∙HMX∙∙∙HMX is not large, that on the cooperativity of H-bonds is notable, which leads to the mutually strengthened H-bonding interaction in solution. This is perhaps the reason for the formation of different conformation of HMX in different solvent. Surface electrostatic potential and reduced density gradient are used to reveal the nature of the solvent effect on cooperativity effect in HMX∙∙∙HMX∙∙∙HMX.
- Subjects
HYDROGEN bonding interactions; COOPERATIVE binding (Biochemistry); SOLVENTS; FORMAMIDE; BINDING energy; MOLECULAR dynamics
- Publication
Journal of Molecular Modeling, 2017, Vol 23, Issue 8, p1
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-017-3397-6