Density functional theory-symmetry adapted perturbation treatment energy decomposition of nucleic acid base pairs taken from DNA crystal geometry

2007 ◽  
Vol 127 (7) ◽  
pp. 075104 ◽  
Author(s):  
Robert Sedlák ◽  
Petr Jurečka ◽  
Pavel Hobza
Keyword(s):  
Density Functional Theory ◽  
Nucleic Acid ◽  
Density Functional ◽  
Energy Decomposition ◽  
Acid Base ◽  
Base Pairs ◽  
Functional Theory ◽  
Nucleic Acid Base

Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment

2001 ◽  
Vol 114 (12) ◽  
pp. 5149-5155 ◽  
Author(s):  
Marcus Elstner ◽  
Pavel Hobza ◽  
Thomas Frauenheim ◽  
Sándor Suhai ◽  
Efthimios Kaxiras
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Nucleic Acid ◽  
Density Functional ◽  
Stacking Interactions ◽  
Acid Base ◽  
Base Pairs ◽  
Functional Theory ◽  
Nucleic Acid Base

scholarly journals Direct estimate of the internal π-donation to the carbene centre within N-heterocyclic carbenes and related molecules

2015 ◽  
Vol 11 ◽  
pp. 2727-2736 ◽  
Author(s):  
Diego M Andrada ◽  
Nicole Holzmann ◽  
Thomas Hamadi ◽  
Gernot Frenking
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Decomposition Analysis ◽  
Heterocyclic Carbenes ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Direct Estimate ◽  
Functional Theory ◽  
Bonding Analysis

Fifteen cyclic and acylic carbenes have been calculated with density functional theory at the BP86/def2-TZVPP level. The strength of the internal X→p(π) π-donation of heteroatoms and carbon which are bonded to the C(II) atom is estimated with the help of NBO calculations and with an energy decomposition analysis. The investigated molecules include N-heterocyclic carbenes (NHCs), the cyclic alkyl(amino)carbene (cAAC), mesoionic carbenes and ylide-stabilized carbenes. The bonding analysis suggests that the carbene centre in cAAC and in diamidocarbene have the weakest X→p(π) π-donation while mesoionic carbenes possess the strongest π-donation.

scholarly journals Quantum Chemical Calculations on Locked Nucleic Acid based Modifications: A Density Functional Theory (DFT) Study

2020 ◽  
Author(s):  
Mallikarjunachari Uppuladinne ◽  
Dikshita Dowerah ◽  
Uddhavesh Sonavane ◽  
Suvendra Kumar Ray ◽  
Ramesh Deka ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nucleic Acid ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Locked Nucleic Acid ◽  
Dft Study ◽  
Functional Theory
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