scholarly journals New insight into the hydrogen bond effects in one of PRODAN derivatives (1a) on excited state in methanol solvent

2018 ◽  
Vol 9 (4) ◽  
pp. 53-57
Author(s):  
Jiawei Gao
Keyword(s):  
Hydrogen Bond ◽  
Excited State ◽  
Insight Into

A new insight into the chemistry of iridium(iii) complexes bearing phenyl phenylphosphonite cyclometalate and chelating pyridyl triazolate: the excited-state proton transfer tautomerism via an inter-ligand PO–H⋯N hydrogen bond

2015 ◽  
Vol 44 (18) ◽  
pp. 8406-8418 ◽  
Author(s):  
Cheng-Huei Lin ◽  
Jia-Ling Liao ◽  
Yu-Sin Wu ◽  
Kuan-Yu Liao ◽  
Yun Chi ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Excited State ◽  
Proton Transfer ◽  
Excited State Proton Transfer ◽  
Insight Into

Ir(pdpit)(pppo)(bptz) complex (3) reveals a PO–H–N inter- ligand H-bond from which proton transfer takes place.

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.

Microsolvation, hydrogen bond dynamics and excited state hydrogen atom transfer mechanism of 2′,4′-dihydroxychalcone

2020 ◽  
Vol 739 ◽  
pp. 137030
Author(s):  
Yelechakanahalli Lingaraju Ramu ◽  
Kandigowda Jagadeesha ◽  
Tavarekere Shivalingaswamy ◽  
Mariyappa Ramegowda
Keyword(s):  
Hydrogen Bond ◽  
Excited State ◽  
Hydrogen Atom ◽  
Hydrogen Atom Transfer ◽  
Transfer Mechanism ◽  
Atom Transfer ◽  
Hydrogen Bond Dynamics
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