Benchmark, DFT assessments, cooperativity, and energy decomposition analysis of the hydrogen bonds in HCN/HNC oligomeric complexes-Reference-Cited by-同舟云学术

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Benchmark, DFT assessments, cooperativity, and energy decomposition analysis of the hydrogen bonds in HCN/HNC oligomeric complexes

Published:2017-02 Issue:2 Volume:23 Page:
ISSN:1610-2940
Container-title:Journal of Molecular Modeling
language:en
Short-container-title:J Mol Model

Author:

de Oliveira Paulo McMiller C.,Silva Juliana A. B.,Longo Ricardo L.

Funder

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Fundação de Amparo à Ciência e Tecnologia do Estado de Pernambuco

Publisher

Springer Science and Business Media LLC

Subject

Computational Theory and Mathematics,Inorganic Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Computer Science Applications,Catalysis

Link

http://link.springer.com/content/pdf/10.1007/s00894-017-3235-x.pdf

Reference86 articles.

1. Oró J (1961) Mechanism of synthesis of adenine from hydrogen cyanide under possible primitive earth conditions. Nature 191:1193–1194. doi: 10.1038/1911193a0

2. Oró J, Kimball AP (1961) Synthesis of purines under possible primitive earth conditions. I. Adenine from hydrogen cyanide. Arch Biochem Biophys 94:217–227. doi: 10.1016/0003-9861(61)90033-9

3. Kliss RM, Matthews CN (1962) Hydrogen cyanide dimer and chemical evolution. Proc Natl Acad Sci U S A 48:1300–1306

4. Ghosh KK, Ghosh SN (1980) A mechanism for the formation of glycine, adenine and guanine in interstellar space. In: Holmquist R (ed) Life sciences and space research, vol. 18. Pergamon, Oxford, pp 37–42. doi: 10.1016/B978-0-08-024436-5.50008-1

5. Smith IWM, Talbi D, Herbst E (2001) The production of HCN dimer and more complex oligomers in dense interstellar clouds. A&A 369:611–615. doi: 10.1051/0004-6361:20010126

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2. NMR Properties of the Cyanide Anion, a Quasisymmetric Two-Faced Hydrogen Bonding Acceptor;Symmetry;2021-07-19

3. The Kohn-Sham electronic density of states of liquid HCN: Tuning a long-range corrected exchange-correlation functional for predicting electron binding energies;Chemical Physics Letters;2019-06

4. Born-Oppenheimer molecular dynamics, hydrogen bond interactions and magnetic properties of liquid hydrogen cyanide;Journal of Molecular Liquids;2018-12

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