scholarly journals The Role of Heteroatoms Leading to Hydrogen Bonds in View of Extended Chemical Stability of Organic Semiconductors

2015 ◽  
Vol 25 (42) ◽  
pp. 6679-6688 ◽  
Author(s):  
Christina Enengl ◽  
Sandra Enengl ◽  
Marek Havlicek ◽  
Philipp Stadler ◽  
Eric D. Glowacki ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Organic Semiconductors ◽  
Chemical Stability

Efficient Electron Injection into Organic Semiconductors Induced by Hydrogen Bonds

2019 ◽  
pp. 840
Author(s):  
Hirohiko Fukagawa ◽  
Munehiro Hasegawa ◽  
Katsuyuki Morii ◽  
Kazuma Suzuki ◽  
Tsubasa Sasaki ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Organic Semiconductors ◽  
Electron Injection

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.

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