𝔖 Bobbio Scriptorium
✦   LIBER   ✦

CNDO/2 Molecular orbital studies on π hydrogen bonding

✍ Scribed by A.S.N. Murthy; G.R. Saini; Kamla Devi; S.B. Shah

Publisher
Elsevier Science
Year
1975
Weight
428 KB
Volume
7
Category
Article
ISSN
0001-8716

No coin nor oath required. For personal study only.

✦ Synopsis

CNDO/2 molecular orbital calculations have been carried out on the hydrogen bonding of water and HF with the n-electrons of HCN, CH3CN , C2H4, C2H2 and HaCO. The dissociation energies of hydrogen bonds with the n-electrons of the triple bond are higher than those with the double bond in H2CO. In the case of the interaction of water with HCN and CH3CN, the hydrogen bond energies with the lone pairs and n-electrons are about the same. For the interaction of HF with a nitrile and an isonitrile, the dissociation energies are comparable.

📜 SIMILAR VOLUMES

CNDO/2 Molecular orbital calculations on
CNDO/2 Molecular orbital calculations on hydrogen bond and charge transfer interactions with π-electron donors
✍ A.S.N. Murthy; P.L. Prasad; Surjit Singh 📂 Article 📅 1976 🏛 Elsevier Science ⚖ 223 KB

CND0/2 calculations for hydrogen bond interaction of Hz0 and HF and the charge transfer interaction of chlorine with benzene have been carried out. While the dissociation energies for hydrogen bond interactions are satisfactory, they are large for charge transfer interactions. The axial model for t

Thermodynamics of hydrogen bonding from
Thermodynamics of hydrogen bonding from molecular orbital theory: 2. Organics
✍ Jeffrey P. Wolbach; Stanley I. Sandler 📂 Article 📅 1997 🏛 American Institute of Chemical Engineers 🌐 English ⚖ 815 KB

## Hartree-Fock theory and density functional theory were used to compute the enthalpy and entropy changes of dimerization for a number of hydrogen-bonding compounds. In Part 1, the calculational methods and procedures use for the water dimer are described, and the results obtained are compared with

CH/π hydrogen bonds determine the select
CH/π hydrogen bonds determine the selectivity of the Src homology 2 domain to tyrosine phosphotyrosyl peptides: An ab initio fragment molecular orbital study
✍ Tomonaga Ozawa; Kosuke Okazaki 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 320 KB

## Abstract The CH/π hydrogen bond is a weak molecular force occurring between CH groups (soft acids) and π‐systems (soft bases), and has been recognized to be important in the interaction of proteins with their specific ligands. For instance, it is well known that Src homology‐2 protein (SH2) reco

Importance of CH/π hydrogen bonds in rec
Importance of CH/π hydrogen bonds in recognition of the core motif in proline-recognition domains: An Ab initio fragment molecular orbital study
✍ Tomonaga Ozawa; Kosuke Okazaki; Kazuo Kitaura 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 372 KB 👁 1 views

## Abstract We examined CH/π hydrogen bonds in protein/ligand complexes involving at least one proline residue using the __ab initio__ fragment molecular orbital (FMO) method and the program CHPI. FMO calculations were carried out at the Hartree–Fock (HF)/6‐31G\*, HF/6‐31G\*\*, second‐order Møller–

Characteristics of the Watson-Crick type
Characteristics of the Watson-Crick type hydrogen-bonded DNA base pairs: An ab initio molecular orbital study
✍ Misako Aida 📂 Article 📅 1988 🏛 John Wiley and Sons 🌐 English ⚖ 412 KB

Characteristics of the Watson-Crick-type hydrogen-bonded base pairs, thymine-adenine and cytosineguanine, are presented. These were established using an ab initio molecular orbital method. Base-base interactions are revealed to have dominant roles in the structures of nucleic acids and also in their

Computer-Aided Molecular Design of Hydro
Computer-Aided Molecular Design of Hydrogen Bond Equivalents of Nucleobases: Theoretical Study of Substituent Effects on the Hydrogen Bond Energies of Nucleobase Pairs
✍ Shun-ichi Kawahara; Tadafumi Uchimaru 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 213 KB 👁 1 views

## Abstract Substituent effects on the hydrogen bond energies of Watson−Crick‐type base pairs, formed between a chemically modified nucleic acid base derivative and an unmodified one, were evaluated by ab initio molecular orbital theory. Different trends were observed in the relationship between th