Can BB triple bond be as potential proton acceptor: An ab initio study on unusual intermolecular T-shaped X–H···π interactions between OCBBCO and HF, HCl, HCN or H2C2

2008 ◽  
Vol 455 (1-3) ◽  
pp. 32-37 ◽  
Author(s):  
Fu-de Ren ◽  
Duan-lin Cao ◽  
Wen-liang Wang ◽  
Jian-long Wang ◽  
Yong-xiang Li ◽  
...  
Keyword(s):  
Ab Initio ◽  
Triple Bond ◽  
Proton Acceptor ◽  
Ab Initio Study ◽  
Π Interactions

Theoretical ab initio study of substituted benzene trimer: Interplay between hydrogen bonding and π–π interactions

2011 ◽  
Vol 975 (1-3) ◽  
pp. 106-110 ◽  
Author(s):  
Carolina Estarellas ◽  
Antonio Frontera ◽  
David Quiñonero ◽  
Pere M. Deyà
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Π Interactions

Adducts of alkali-metal ions with the CC triple bond: an experimental and ab initio study

2002 ◽  
Vol 4 (9) ◽  
pp. 1658-1664 ◽  
Author(s):  
B. Bonelli ◽  
B. Civalleri ◽  
P. Ugliengo ◽  
Z. Gabelica ◽  
E. Garrone
Keyword(s):  
Alkali Metal ◽  
Metal Ions ◽  
Ab Initio ◽  
Triple Bond ◽  
Alkali Metal Ions ◽  
Ab Initio Study

Bent Cyclopenta-2,4-dienylideneketene: Spectroscopic and ab initio Study of Reactive Intermediate

1998 ◽  
Vol 63 (8) ◽  
pp. 1094-1106 ◽  
Author(s):  
Juliusz G. Radziszewski ◽  
Piotr Kaszynski ◽  
Anders Friderichsen ◽  
Jens Abildgaard
Keyword(s):  
Absorption Spectrum ◽  
Ab Initio ◽  
Phthalic Anhydride ◽  
Infrared Absorption ◽  
Triple Bond ◽  
Theoretical Study ◽  
Infrared Absorption Spectrum ◽  
Matrix Isolation ◽  
Reactive Intermediate ◽  
Ab Initio Study

Results of an experimental and theoretical study of cyclopenta-2,4-dienylideneketene (3), a highly unstable reactive intermediate, are reported. The ketene was prepared, under matrix isolation conditions at 4.2 or 10 K, by laser photocarbonylation of 1,2-didehydrobenzene (1) photogenerated earlier from phthalic anhydride (2). FTIR polarization measurements performed on partially photooriented samples of 3 immobilized in solid neon or argon provide infrared transition moment directions for most of the observed vibrations. Experimental results confirm that the ketene is bent, as predicted by ab initio calculations. Utilizing two isotopically modified 3, 3b and 3c, on the basis of the infrared absorption spectrum alone, we have analyzed and assigned its vibrations in a way, which leaves no doubt about the bent ketene structure. This work was motivated by a long standing confusion surrounding the assignments of the vibrations in 1,2-didehydrobenzene (1), especially of its "triple" bond stretch.

Theoretical ab initio study of anion–π interactions in inorganic rings

2012 ◽  
Vol 530 ◽  
pp. 145-150 ◽  
Author(s):  
Antonio Bauzá ◽  
David Quiñonero ◽  
Pere M. Deyà ◽  
Antonio Frontera
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Π Interactions ◽  
Inorganic Rings

Anion-π interactions in five-membered rings: a combined crystallographic and ab initio study

2003 ◽  
Vol 382 (5-6) ◽  
pp. 534-540 ◽  
Author(s):  
Carolina Garau ◽  
Antonio Frontera ◽  
David Quiñonero ◽  
Pau Ballester ◽  
Antonio Costa ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Π Interactions

Approximate Additivity of Anion−π Interactions:  An Ab Initio Study on Anion−π, Anion−π2and Anion−π3Complexes

2005 ◽  
Vol 109 (41) ◽  
pp. 9341-9345 ◽  
Author(s):  
Carolina Garau ◽  
David Quiñonero ◽  
Antonio Frontera ◽  
Pablo Ballester ◽  
Antoni Costa ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Π Interactions
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