Hydrogen bond character and proton transfer behavior in water-thiophenol clusters and their cation radicals: Insight into water number size dependence

2005 ◽  
Vol 105 (2) ◽  
pp. 186-198 ◽  
Author(s):  
Lianxiang Song ◽  
Yuxiang Bu ◽  
Ping Li
Keyword(s):  
Hydrogen Bond ◽  
Proton Transfer ◽  
Size Dependence ◽  
Cation Radicals ◽  
Transfer Behavior ◽  
Insight Into ◽  
Bond Character

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.

Potential model for tunnel proton transfer in hydrogen bond theory

1998 ◽  
Vol 41 (5) ◽  
pp. 399-407
Author(s):  
A. S. Vshivtsev ◽  
A. F. Korolev ◽  
K. G. Kruglov ◽  
A. V. Tatarintsev
Keyword(s):  
Hydrogen Bond ◽  
Proton Transfer ◽  
Potential Model ◽  
Bond Theory

scholarly journals Reactions between neutral molecules and cation-radicals in the gas-phase: Can protonation occur without proton transfer?

2015 ◽  
Vol 390 ◽  
pp. 39-48
Author(s):  
Yury V. Vasil’ev ◽  
Douglas F. Barofsky ◽  
Joseph S. Beckman ◽  
Benjamin J. Bythell
Keyword(s):  
Proton Transfer ◽  
Gas Phase ◽  
Cation Radicals

Intermolecular OHN hydrogen bond with a proton moving in 3-methylpyridinium 2,6-dichloro-4-nitrophenolate

RSC Advances ◽  
2015 ◽  
Vol 5 (116) ◽  
pp. 95576-95584 ◽  
Author(s):  
Irena Majerz ◽  
Matthias J. Gutmann
Keyword(s):  
Hydrogen Bond ◽  
Proton Transfer ◽  
Transfer Mechanism ◽  
Temperature Dependent

Temperature-dependent changes in the strong OHN hydrogen bond in 3-methylpyridinium 2,6-dichloro-4-nitrophenolate are used to discuss the proton transfer mechanism.

scholarly journals Crystal structure and hydrogen bonding in the water-stabilized proton-transfer salt brucinium 4-aminophenylarsonate tetrahydrate

2016 ◽  
Vol 72 (5) ◽  
pp. 751-755 ◽  
Author(s):  
Graham Smith ◽  
Urs D. Wermuth
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Network Structure ◽  
Three Dimensional ◽  
Water Molecules ◽  
Arsanilic Acid ◽  
Dimensional Network

In the structure of the brucinium salt of 4-aminophenylarsonic acid (p-arsanilic acid), systematically 2,3-dimethoxy-10-oxostrychnidinium 4-aminophenylarsonate tetrahydrate, (C23H27N2O4)[As(C6H7N)O2(OH)]·4H2O, the brucinium cations form the characteristic undulating and overlapping head-to-tail layered brucine substructures packed along [010]. The arsanilate anions and the water molecules of solvation are accommodated between the layers and are linked to them through a primary cation N—H...O(anion) hydrogen bond, as well as through water O—H...O hydrogen bonds to brucinium and arsanilate ions as well as bridging water O-atom acceptors, giving an overall three-dimensional network structure.

Sign in / Sign up

Export Citation Format

Share Document