Hydrogen bond and internal rotations barrier: DFT study on heavier group-14 analogues of formamide

2013 ◽  
Vol 26 (5) ◽  
pp. 420-431 ◽  
Author(s):  
Hong-Wei Xi ◽  
Sultana Bedoura ◽  
Kok Hwa Lim
Keyword(s):  
Hydrogen Bond ◽  
Dft Study ◽  
Group 14 ◽  
Internal Rotations

DFT study of hydrogen bond bridging mode of pyridine and diazenes in water environment

2007 ◽  
Vol 819 (1-3) ◽  
pp. 88-94 ◽  
Author(s):  
Deepa Singh ◽  
Sunil K. Srivastava ◽  
Animesh K. Ojha ◽  
B.P. Asthana ◽  
Ranjan K. Singh
Keyword(s):  
Hydrogen Bond ◽  
Water Environment ◽  
Dft Study

Tuning the Halogen/Hydrogen Bond Competition: A Spectroscopic and Conceptual DFT Study of Some Model Complexes Involving CHF2I

2014 ◽  
Vol 20 (27) ◽  
pp. 8433-8443 ◽  
Author(s):  
Nick Nagels ◽  
Yannick Geboes ◽  
Balazs Pinter ◽  
Frank De Proft ◽  
Wouter A. Herrebout
Keyword(s):  
Hydrogen Bond ◽  
Conceptual Dft ◽  
Dft Study ◽  
Model Complexes

Towards understanding the molecular internal rotations and vibrations and chemical reactions through the profiles of reactivity and selectivity indices: an ab initio SCF and DFT study

2003 ◽  
Vol 101 (18) ◽  
pp. 2841-2853 ◽  
Author(s):  
PRATIM K. CHATTARAJ ◽  
SOLEDAD GUTIÉRREZ-OLIVA ◽  
PABLO JAQUE ◽  
ALEJANDRO TORO-LABBÉ
Keyword(s):  
Ab Initio ◽  
Chemical Reactions ◽  
Dft Study ◽  
Internal Rotations

Association of phenyldiboronic acids with hydrogen bond acceptors to form hydrogen bonded DD·AA-type complexes: a DFT study

2017 ◽  
Vol 41 (18) ◽  
pp. 10112-10120 ◽  
Author(s):  
Himakshi Sharma ◽  
Pradip K. Bhattacharyya
Keyword(s):  
Hydrogen Bond ◽  
Dft Study ◽  
Hydrogen Bonded

DD·AA-type complexes of phenyldiboronic acids.

Roles of hydrogen bond and ion bridge in adsorption of two bisphenols onto montmorillonite: an experimental and DFT study

2022 ◽  
Vol 217 ◽  
pp. 106406
Author(s):  
Fayang Guo ◽  
Dabao Li ◽  
Jeremy B. Fein ◽  
Jingcheng Xu ◽  
Yingwei Wang ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Dft Study

A relativistic periodic DFT study on interaction of superheavy elements 112 (Cn) and 114 (Fl) and their homologs Hg and Pb, respectively, with a quartz surface

2016 ◽  
Vol 18 (26) ◽  
pp. 17750-17756 ◽  
Author(s):  
V. Pershina
Keyword(s):  
Superheavy Elements ◽  
Dft Study ◽  
Quartz Surface ◽  
Group 14 ◽  
Group 12 ◽  
Group 14 Elements ◽  
Adsorption Energies ◽  
Periodic Calculations ◽  
Periodic Dft

Relativistic periodic calculations of adsorption energies of group-12 elements Hg and Cn and group-14 elements Pb and Fl on a hydroxylated (001) α-quartz surface at different adsorbate coverage have been performed using the ADF-BAND program.

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