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

Journal of Physical Organic Chemistry ◽

10.1002/poc.3103 ◽

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

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

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2007.05.030 ◽

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 ◽

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Ab initio and DFT Study for the Internal Rotations of Cyclopropyldifluoroborane Molecule

Journal of the Korean Chemical Society ◽

10.5012/jkcs.2006.50.4.291 ◽

2006 ◽

Vol 50 (4) ◽

pp. 291-297

Author(s):

Gyeong-Lee Kim ◽

Jeong-Gyeong Lee

Keyword(s):

Ab Initio ◽

Dft Study ◽

Internal Rotations ◽

Ab Initio And Dft

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The hydrogen bond interactions in glycine–nitrosamine complexes: a DFT study

Monatshefte für Chemie - Chemical Monthly ◽

10.1007/s00706-014-1304-8 ◽

2014 ◽

Vol 146 (1) ◽

pp. 69-78 ◽

Author(s):

Batoul Makiabadi ◽

Hamideh Kian

Keyword(s):

Hydrogen Bond ◽

Dft Study ◽

Hydrogen Bond Interactions

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

Chemistry - A European Journal ◽

10.1002/chem.201402116 ◽

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

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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

Molecular Physics ◽

10.1080/0026897032000112900 ◽

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

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Ab initio DFT study of the rotation barriers and competitive hydrogen bond energies (in gas phase and water solution) of 2-nitroresorcinol, 4,6-dinitroresorcinol and 2-nitrophenol in their neutral and deprotonated conformations

Chemical Physics ◽

10.1016/s0301-0104(02)00677-8 ◽

2002 ◽

Vol 282 (2) ◽

pp. 181-195 ◽

Author(s):

Giuseppe Buemi

Keyword(s):

Hydrogen Bond ◽

Ab Initio ◽

Gas Phase ◽

Water Solution ◽

Dft Study ◽

Bond Energies ◽

Hydrogen Bond Energies ◽

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

New Journal of Chemistry ◽

10.1039/c7nj01739a ◽

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.

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The Competition between Allene and Butadiene in the Carbon−Hydrogen Bond Activation Initiated by a Tungsten Allyl Complex: A DFT Study

Organometallics ◽

10.1021/om049046h ◽

2005 ◽

Vol 24 (16) ◽

pp. 3827-3835 ◽

Author(s):

Yubo Fan ◽

Michael B. Hall

Keyword(s):

Hydrogen Bond ◽

Bond Activation ◽

Dft Study ◽

Allyl Complex ◽

Carbon Hydrogen Bond Activation

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

Applied Clay Science ◽

10.1016/j.clay.2022.106406 ◽

2022 ◽

Vol 217 ◽

pp. 106406

Author(s):

Fayang Guo ◽

Dabao Li ◽

Jeremy B. Fein ◽

Jingcheng Xu ◽

Yingwei Wang ◽

...

Keyword(s):

Hydrogen Bond ◽

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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

Physical Chemistry Chemical Physics ◽

10.1039/c6cp02253g ◽

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 ◽

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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