Elastic properties of liquid and glassy propane-based alcohols under high pressure: the increasing role of hydrogen bonds in a homologous family

2019 ◽  
Vol 21 (5) ◽  
pp. 2665-2672 ◽  
Author(s):  
E. L. Gromnitskaya ◽  
I. V. Danilov ◽  
A. G. Lyapin ◽  
V. V. Brazhkin
Keyword(s):  
High Pressure ◽  
Equation Of State ◽  
Hydrogen Bonds ◽  
Elastic Properties ◽  
Intermolecular Interactions ◽  
Insight Into

Elastic properties and equation of state of propane-based alcohols under pressure provide new insight into the role of hydrogen bonds in intermolecular interactions.

Insight into structure, stability and hydrogen bond in complexes of guanine and thymine at the molecular level using computational chemical method

2021 ◽  
Vol 11 (1) ◽  
pp. 127-134
Author(s):  
Nhung Ngo Thi Hong ◽  
Huong Dau Thi Thu ◽  
Trung Nguyen Tien
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Energy Surface ◽  
Covalent Bond ◽  
Electrostatic Energy ◽  
Substantial Contribution ◽  
Structure Stability ◽  
Dispersion Terms ◽  
Insight Into

Nine stable structures of complexes formed by interaction of guanine with thymine were located on potential energy surface at B3LYP/6-311++G(2d,2p). The complexes are quite stable with interaction energy from -5,8 to -17,7 kcal.mol-1. Strength of complexes are contributed by hydrogen bonds, in which a pivotal role of N−H×××O/N overcoming C−H×××O/N hydrogen bond, up to to 3.5 times, determines stabilization of complexes investigated. It is found that polarity of N/C−H covalent bond over proton affinity of N/O site governs stability of hydrogen bond in the complexes. The obtained results show that the N/C−H×××O/N red-shifting hydrogen bonds occur in all complexes, and a larger magnitude of an elongation of N−H compared C-H bond length accompanied by a decrease of its stretching frequency is detected in the N/C−H×××O/N hydrogen bond upon complexation. The SAPT2+ analysis indicates the substantial contribution of attractive electrostatic energy versus the induction and dispersion terms in stabilizing the complexes.

Equation of state and elastic properties of ACrO3 (A=Pb, Ca, Sr and Ba) perovskites under high pressure

2012 ◽  
Vol 407 (24) ◽  
pp. 4671-4675 ◽  
Author(s):  
Cui-E Hu ◽  
Zhao-Yi Zeng ◽  
Chun-Yang Kong ◽  
Yu-Ting Cui ◽  
Lin Zhang
Keyword(s):  
High Pressure ◽  
Equation Of State ◽  
Elastic Properties
Sign in / Sign up

Export Citation Format

Share Document