Do intramolecular halogen bonds exist? Ab initio calculations and crystal structures’ evidences

2007 ◽  
Vol 18 (6) ◽  
pp. 859-865 ◽  
Author(s):  
Marcin Palusiak ◽  
Sławomir J. Grabowski
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Crystal Structures ◽  
Halogen Bonds

X-ray Crystal Structures and ab Initio Calculations on the Photochemically Formed Dewar Isomers of the 4(3H)-Pyrimidinone Derivatives

1997 ◽  
Vol 62 (9) ◽  
pp. 2711-2719 ◽  
Author(s):  
Shun-ichi Hirokami ◽  
Akihiro Murao ◽  
Hiroko Kakuda ◽  
Hiroyuki Shinoda ◽  
Yoshinori Koga
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Crystal Structures ◽  
X Ray

Halogen bonds and other noncovalent interactions in the crystal structures of trans-1,2-diiodo alkenes: an ab initio and QTAIM study

2020 ◽  
Vol 26 (11) ◽  
Author(s):  
Yongna Yuan ◽  
Matthew J. L. Mills ◽  
Fuyang Li ◽  
Yuhong Du ◽  
Jiaxuan Wei ◽  
...  
Keyword(s):  
Ab Initio ◽  
Crystal Structures ◽  
Noncovalent Interactions ◽  
Halogen Bonds

Probing the O⋯Br–Br halogen bonding in X-ray crystal structures with ab initio calculations

CrystEngComm ◽  
2012 ◽  
Vol 14 (5) ◽  
pp. 1833 ◽  
Author(s):  
Rabindranath Lo ◽  
Amar Ballabh ◽  
Ajeet Singh ◽  
Parthasarathi Dastidar ◽  
Bishwajit Ganguly
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Crystal Structures ◽  
Halogen Bonding ◽  
X Ray

Chemistry of [Co(triamine)(diamine)Cl]2+ complexes: the X-ray crystal structures and ab initio calculations for five [Co(dien)(ampy)Cl]2+ isomers

2004 ◽  
Vol 703 (1-3) ◽  
pp. 83-92 ◽  
Author(s):  
Tao Zhu ◽  
Zhu Qian-jiang ◽  
Xie Sai-feng ◽  
W.Gregory Jackson ◽  
Zhou Zhong-Yuan ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Crystal Structures ◽  
X Ray

Die Kristallstrukturen von PHF4, PH2F3 und PHF2. Moden molekularer Packung bei tiefer Temperatur [1] / The Crystal Structures of PHF4, PH2F3 and PHF2. Molecular Packing Modes at Low Temperature

1997 ◽  
Vol 52 (9) ◽  
pp. 1051-1054 ◽  
Author(s):  
Martin Frank Klapdor ◽  
Helmut Beckers ◽  
Wolfgang Poll ◽  
Dietrich Mootz
Keyword(s):  
Low Temperature ◽  
Hydrogen Bonds ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Crystal Structures ◽  
Molecular Packing ◽  
Gas Phases ◽  
Weak Hydrogen Bonds

The title com pounds have been prepared in partly new ways and their crystal structures determined. The molecular geometries are found similar to those of the respective gas phases and those obtained by ab initio calculations. On the intermolecular level, there are indications of weak hydrogen bonds P-H···F in all three structures and of likewise weak fluorine bridges P-F···P in PH2F3 and PHF2 with the latter further featuring a close P···P contact.

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