Theoretical ab Initio Study of the Series of N2X+ Cations with X = F, Cl, Br, and I. New Insights on the "Unusual" N2F+ Species

被引:5
作者
Papakondylis, Aristotle [1 ]
机构
[1] Univ Athens, Dept Chem, Phys Chem Lab, Athens 15771, Greece
关键词
CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; ELECTRONIC-STRUCTURE; BOND LENGTHS; ION; SPECTROSCOPY; SPECTRUM; NITROGEN; FN2+; CIS;
D O I
10.1021/acs.jpca.6b10471
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
The series of cations N2X+((X) over tilde (1)Sigma(+)), with X = F, Cl, Br, I, has been theoretically studied by variational multireference CI and coupled-cluster techniques in conjunction with basis sets of quintuple-zeta quality. We report electronic and geometric structure data and harmonic frequencies as well as binding energies and potential energy curves. A new rationalization is provided for the bonding mode in N2F+, which provides an explanation for the unusually short N-F bond.
引用
收藏
页码:9660 / 9666
页数:7
相关论文
共 33 条
[1]   Submillimeter-wave spectroscopy of HN2+ and DN2+ in the excited vibrational states [J].
Amano, T ;
Hirao, T ;
Takano, J .
JOURNAL OF MOLECULAR SPECTROSCOPY, 2005, 234 (01) :170-175
[2]  
[Anonymous], 2012, MOLPRO 2012 1
[3]  
[Anonymous], 1989, J CHEM PHYS
[4]   The short N-F bond in N2F+ and how Pauli repulsion influences bond lengths.: Theoretical study of N2X+, NF3X+, and NH3X+ (X = F, H) [J].
Bickelhaupt, FM ;
DeKock, RL ;
Baerends, EJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2002, 124 (07) :1500-1505
[5]   THE MILLIMETER-WAVE SPECTRA OF FN2+ AND FCO+ AND ABINITIO CALCULATIONS FOR FCN, FCO+, FN2+ AND FNC [J].
BOTSCHWINA, P ;
SEBALD, P ;
BOGEY, M ;
DEMUYNCK, C ;
DESTOMBES, JL .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1992, 153 (1-2) :255-275
[6]   Titan's Ionic Species: Theoretical Treatment of N2H+ and Related Ions [J].
Brites, V. ;
Hochlaf, M. .
JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (42) :11107-11111
[7]   GASEOUS FLUORODIAZONIUM IONS - EXPERIMENTAL AND THEORETICAL-STUDY ON FORMATION AND STRUCTURE OF FN2+ [J].
CACACE, F ;
GRANDINETTI, F ;
PEPI, F .
INORGANIC CHEMISTRY, 1995, 34 (06) :1325-1332
[8]   Dinitrogen Difluoride Chemistry. Improved Syntheses of cis- and trans-N2F2, Synthesis and Characterization of N2F+Sn2F9-, Ordered Crystal Structure of N2F+Sb2F11-, High-Level Electronic Structure Calculations of cis-N2F2, trans-N2F2, F2N=N, and N2F+, and Mechanism of the trans-cis Isomerization of N2F2 [J].
Christe, Karl O. ;
Dixon, David A. ;
Grant, Daniel J. ;
Haiges, Ralf ;
Tham, Fook S. ;
Vij, Ashwani ;
Vij, Vandana ;
Wang, Tsang-Hsiu ;
Wilson, William W. .
INORGANIC CHEMISTRY, 2010, 49 (15) :6823-6833
[9]   THE N2F+ CATION - AN UNUSUAL ION CONTAINING THE SHORTEST PRESENTLY KNOWN NITROGEN FLUORINE BOND [J].
CHRISTE, KO ;
WILSON, RD ;
WILSON, WW ;
BAU, R ;
SUKUMAR, S ;
DIXON, DA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (10) :3795-3800
[10]  
Christe KO, 1999, ANGEW CHEM INT EDIT, V38, P2004, DOI 10.1002/(SICI)1521-3773(19990712)38:13/14<2004::AID-ANIE2004>3.0.CO