Nuclear quadrupole interactions and electronic structure of BF3•H2O complex

被引：3

作者：

Dubey, Archana ^{[2
]}

Saha, H. P. ^{[2
]}

Pink, R. H. ^{[1
]}

Badu, S. R. ^{[1
]}

Mahato, Dip N. ^{[1
]}

Scheicher, R. H. ^{[3
]}

Mahanti, Mahendra K. ^{[4
]}

Chow, Lee ^{[2
]}

Das, T. P. ^{[1
,2
]}

机构：

[1] SUNY Albany, Dept Phys, Albany, NY 12222 USA

[2] Univ Cent Florida, Dept Phys, Orlando, FL 32816 USA

[3] Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, SE-75121 Uppsala, Sweden

[4] NE Hill Univ, Dept Chem, Shillong 793022, Meghalaya, India

来源：

HYPERFINE INTERACTIONS | 2007年 / 176卷 / 1-3期

关键词：

boron trifluoride; quadrupole interactions; electronic structure;

D O I：

10.1007/s10751-008-9632-x

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

This work deals with first-principles investigation of the electronic structure of the BF3 center dot H2O complex which is important in catalysis of organic reactions and polymerization. The dissociation energy of the BF3 center dot H2O complex and the nuclear quadrupole interaction parameters for the excited nuclear state F-19* (I = 5/2) of the fluorine nuclei have been studied. Our investigation shows that the complexation bond BO between the BF3 and H2O units is strongly influenced by the larger electronegativity of Oxygen as compared to Nitrogen in BF3 center dot NH3. The quadrupole coupling constants of F-19* and the asymmetry parameter are however quite close to those for BF3 center dot NH3. The likely reasons for these features of these two important catalytic systems are suggested.

引用

页码：45 / 50

页数：6

共 11 条

[1]

ARYAL MM, HYPERFINE I IN PRESS

[2] NUCLEAR-QUADRUPOLE INTERACTION IN SOLID HF AND TRIFLUOROAMINOBORANES [J].

BERTHOLDT, E ;

FRANK, M ;

GUBITZ, F ;

KREISCHE, W ;

LOSCH, B ;

OTT, C ;

ROSELER, B ;

SCHNEIDER, M ;

SCHWAB, F ;

STAMMLER, K ;

WEESKE, G .

JOURNAL OF MOLECULAR STRUCTURE, 1989, 192 (3-4) :199-205

[3] THEORY OF ORIGIN OF HYPERFINE INTERACTIONS IN ATOMIC SYSTEMS [J].

DAS, TP .

HYPERFINE INTERACTIONS, 1987, 34 (1-4) :149-165

[4]

DAS TP, 1958, NUCL QUADRUPOLE RESO, P173

[5]

Frisch M.J., 2004, Gaussian 03

[6]

Revision C.02

[7]

Greenwood N.N., 2012, Chemistry of the elements

[8] First principles study of nuclear quadrupole interactions in the molecular solid BF3 and the nature of binding between the molecules [J].

Mahato, Dip N. ;

Pink, R. H. ;

Badu, S. R. ;

Scheicher, R. H. ;

Dubey, Archana ;

Saha, H. P. ;

Chow, Lee ;

Mahanti, Mahendra K. ;

Huang, M. B. ;

Das, T. P. .

HYPERFINE INTERACTIONS, 2007, 176 (1-3) :15-20

[9] NEW VALUES OF QUADRUPOLE-MOMENTS OF FLUORINE NUCLEI [J].

MISHRA, KC ;

DUFF, KJ ;

DAS, TP .

PHYSICAL REVIEW B, 1982, 25 (05) :3389-3391

[10] Theory of electronic structure and nuclear quadrupole interactions in the BF3-NH3 complex and methyl derivatives [J].