CONFIRMATION OF THE H-BRIDGED STRUCTURE OF THE 2-BUTYL CATION BY COMPARISON OF EXPERIMENTAL AND ABINITIO IR FREQUENCIES

被引：43

作者：

BUZEK, P

SCHLEYER, PV

SIEBER, S

KOCH, W

CARNEIRO, JWD

VANCIK, H

SUNKO, DE

机构：

[1] UNIV ERLANGEN NURNBERG,INST ORGAN CHEM,HENKESTR 42,W-8520 ERLANGEN,GERMANY

[2] IBM CORP,CTR SCI,W-6900 HEIDELBERG,GERMANY

[3] INST MIL ENGN,CTR SCI,BR-22290 RIO JANEIRO,BRAZIL

[4] UNIV ZAGREB,FAC SCI,DEPT CHEM,YU-41000 ZAGREB,CROATIA

来源：

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS | 1991年 / 10期

关键词：

D O I：

10.1039/c39910000671

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The IR spectrum of the 2-butyl cation, measured at -125-degrees-C in an SbF5 matrix and calculated ab initio (MP2(FULL)/6-31G*), is characterized by a C(H up-or-down) C peak at 2175 cm-1 assigned to the nonclassical H-bridged (C2-symmetry) structure 1.

引用

页码：671 / 674

页数：4

共 31 条

[1] AEMOS RD, 1989, CADPAC CAMBRIDGE ANA
[2] THE 7-NORBORNADIENYL CATION - AN NMR/IGLO VALIDATION OF ITS AB-INITIO STRUCTURE
BREMER, M
SCHOTZ, K
SCHLEYER, PV
FLEISCHER, U
SCHINDLER, M
KUTZELNIGG, W
KOCH, W
PULAY, P
[J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1989, 28 (08): : 1042 - 1044
[3] NONPLANARITY IN HUCKEL 2-PI AROMATIC SYSTEMS - AN NMR-IGLO-AB INITIO PROOF OF THE PUCKERED STRUCTURE OF CYCLOBUTADIENE DICATIONS
BREMER, M
SCHLEYER, PV
FLEISCHER, U
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1989, 111 (03) : 1147 - 1148
[4] STRUCTURE OF THE 2-BUTYL CATION - H-BRIDGED OR METHYL BRIDGED
CARNEIRO, JWD
SCHLEYER, PV
KOCH, W
RAGHAVACHARI, K
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (10) : 4064 - 4066
[5] VIBRATIONAL-SPECTRA OF C3H3+, C3D3+, C3H2D+, AND C3D2H+ AND FORCE-CONSTANTS FOR THIS ION SYSTEM
CRAIG, NC
PRANATA, J
REINGANUM, SJ
SPRAGUE, JR
STEVENS, PS
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1986, 108 (15) : 4378 - 4386
[6] VIBRATIONAL-SPECTRA AND A POTENTIAL FUNCTION FOR THE MONOFLUOROCYCLOPROPENYL-D0 AND D2 CATIONS
CRAIG, NC
LAI, RKY
MATUS, LG
MILLER, JH
PALFREY, SL
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (01) : 38 - 46
[7] INFRARED-SPECTROSCOPY OF CARBO-IONS .5. CLASSICAL VS NONCLASSICAL STRUCTURE OF PROTONATED ACETYLENE C2H-3+
CROFTON, MW
JAGOD, MF
REHFUSS, BD
OKA, T
[J]. JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (09) : 5139 - 5153
[8] FRISCH MJ, GAUSSIAN 86
[9] HAUNSCHILD A, IR SIMULATOR
[10] HEHRE WJ, 1986, AB NITIO MOL ORBITAL

← 1 2 3 4 →