Cooperative effects of hydrogen, halogen and beryllium bonds on model halogen-bonded FCl ... YZ (YZ = BF, CO, N2) complexes in FX′ ... FCl ... YZ trimers (FX′ = FH, FCl, F2Be)

被引：11

作者：

McDowell, Sean A. C. ^{[1
]}

Hamilton, Dania S. ^{[1
]}

机构：

[1] Univ W Indies, Dept Biol & Chem Sci, Wanstead, Barbados

来源：

MOLECULAR PHYSICS | 2015年 / 113卷 / 13-14期

关键词：

halogen bond; cooperativity; hydrogen bond; beryllium bond;

D O I：

10.1080/00268976.2015.1027755

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A computational study of model halogen-bonded FCl horizontal ellipsis YZ dimers and FX ' horizontal ellipsis FCl horizontal ellipsis YZ (FX ' = FH, FCl, F2Be; YZ = BF, CO, N-2) trimers was undertaken at the MP2/6-311++G (2d, 2p) level of theory. Three different trimer arrangements are possible and the cooperative effect of hydrogen-, halogen- and beryllium-bonding in each of these trimers was assessed relative to the FCl horizontal ellipsis YZ dimer. It was found that the beryllium bond has the largest cooperative effect, while the halogen bond has the smallest, with the hydrogen bond being intermediate between the other two interactions. Interesting trends in selected properties were identified and discussed.

引用

页码：1991 / 1997

页数：7

共 32 条

[1] Changing Weak Halogen Bonds into Strong Ones through Cooperativity with Beryllium Bonds [J].

Albrecht, Laura ;

Boyd, Russell J. ;

Mo, Otilia ;

Yanez, Manuel .

JOURNAL OF PHYSICAL CHEMISTRY A, 2014, 118 (23) :4205-4213

[2] Cooperativity between hydrogen bonds and beryllium bonds in (H2O)nBeX2 (n=1-3, X = H, F) complexes. A new perspective [J].

Albrecht, Laura ;

Boyd, Russell J. ;

Mo, Otilia ;

Yanez, Manuel .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2012, 14 (42) :14540-14547

[3] Using beryllium bonds to change halogen bonds from traditional to chlorine-shared to ion-pair bonds [J].

Alkorta, Ibon ;

Elguero, Jose ;

Mo, Otilia ;

Yanez, Manuel ;

Del Bene, Janet E. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2015, 17 (03) :2259-2267

[4] Cooperativity in beryllium bonds [J].

Alkorta, Ibon ;

Elguero, Jose ;

Yanez, Manuel ;

Mo, Otilia .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014, 16 (09) :4305-4312

[5] Cooperativity in multiple unusual weak bonds [J].

Alkorta, Ibon ;

Blanco, Fernando ;

Deya, Pere M. ;

Elguero, Jose ;

Estarellas, Carolina ;

Frontera, Antonio ;

Quinonero, David .

THEORETICAL CHEMISTRY ACCOUNTS, 2010, 126 (1-2) :1-14

[6]

[Anonymous], 1997, T PHYS CHEM SER

[7] Halogen bonds in biological molecules [J].

Auffinger, P ;

Hays, FA ;

Westhof, E ;

Ho, PS .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2004, 101 (48) :16789-16794

[8] The hydrogen bond [J].

Buckingham, A. D. ;

Del Bene, J. E. ;

McDowell, S. A. C. .

CHEMICAL PHYSICS LETTERS, 2008, 463 (1-3) :1-10

[9]

Clark T, 2007, J MOL MODEL, V13, P291, DOI 10.1007/s00894-006-0130-2

[10] Spin-spin coupling across intermolecular F-Cl... N halogen bonds [J].

Del Bene, Janet E. ;

Alkorta, Ibon ;

Elguero, Jose .

JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (34) :7925-7929

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