Quantification of molecular orbitals based on projection operators: Methodological development and applications to basicity prediction of organic compounds in the gas phase
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18470%2F19%3A50015645" target="_blank" >RIV/62690094:18470/19:50015645 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0009261419302994" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0009261419302994</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cplett.2019.04.023" target="_blank" >10.1016/j.cplett.2019.04.023</a>
Alternative languages
Result language
angličtina
Original language name
Quantification of molecular orbitals based on projection operators: Methodological development and applications to basicity prediction of organic compounds in the gas phase
Original language description
Basicity is an important parameter with impact on biological systems and technological problems. The HOMO-LUMO and FERMO theoretical approaches can describe the acid-base behavior of compounds as amines, carboxylic acids and alcohols. In this work, a method was developed using the localization degree Gamma(FERMO) parameter based on projection operators to quantify the localization of molecular orbitals. This new method was employed for the analysis of the protonation reaction of 30 organic compounds. The quantitative data from our findings were able to reproduce experimental data, pointing out that the FERMO approach could better describe the acid-base behavior of the investigated compounds.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemical physics letters
ISSN
0009-2614
e-ISSN
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Volume of the periodical
726
Issue of the periodical within the volume
JUL
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
6
Pages from-to
87-92
UT code for WoS article
000466852600016
EID of the result in the Scopus database
2-s2.0-85064321393