Supramolecular catalysis: the role of H-bonding interactions in substrate orientation and activation

2021 ◽  
Author(s):  
Sanya Pachisia ◽  
Rajeev Gupta
Keyword(s):  
Hydrogen Bonds ◽  
Supramolecular Complexes ◽  
Substrate Orientation ◽  
Supramolecular Catalysis

This perspective highlights the importance of hydrogen bonds in supramolecular complexes for the recognition and binding of a substrate that subsequently influence and/or control the catalytic outcome.

Role of Functionalized Pillararene Architectures in Supramolecular Catalysis

2020 ◽  
Author(s):  
Kaiya Wang ◽  
Jacobs H. Jordan ◽  
Krishnasamy Velmurugan ◽  
Xueqi Tian ◽  
Minzan Zuo ◽  
...  
Keyword(s):  
Supramolecular Catalysis

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.

Unique Structures and Vibrational Spectra of Protic Ionic Liquids Confined in TiO2 Slits: The Role of Interfacial Hydrogen Bonds

Langmuir ◽  
2018 ◽  
Vol 34 (44) ◽  
pp. 13449-13458 ◽  
Author(s):  
Zhongyang Dai ◽  
Lili Shi ◽  
Linghong Lu ◽  
Yunhao Sun ◽  
Xiaohua Lu
Keyword(s):  
Ionic Liquids ◽  
Hydrogen Bonds ◽  
Vibrational Spectra ◽  
Protic Ionic Liquids

scholarly journals Structure and Photophysics of 2-(2‘-Pyridyl)benzindoles:  The Role of Intermolecular Hydrogen Bonds

2007 ◽  
Vol 111 (45) ◽  
pp. 11400-11409 ◽  
Author(s):  
Irina Petkova ◽  
Maria S. Mudadu ◽  
Ajay Singh ◽  
Randolph P. Thummel ◽  
Ivo H. M. van Stokkum ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Intermolecular Hydrogen Bonds
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