4hJ(31P-31P) coupling constants through N-H+-N hydrogen bonds:: A comparsion of computed ab initio and experimental data

被引：34

作者：

Del Bene, JE ^{[1
]}

Perera, SA

Bartlett, RJ

Alkorta, I

Elguero, J

机构：

[1] Youngstown State Univ, Dept Chem, Youngstown, OH 44555 USA

[2] Univ Florida, Quantum Theory Project, Gainesville, FL 32611 USA

[3] CSIC, Inst Quim Med, E-28006 Madrid, Spain

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2000年 / 104卷 / 31期

关键词：

D O I：

10.1021/jp001681n

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：

EOM-CCSD calculations have been performed to evaluate the P-31-P-31 coupling constant ((4h)J(p-p)) across an N-H+-N hydrogen bond in a model system. Computed (4h)J(p-p) values were obtained as a function of distance and are in agreement with an experimentally measured value of the P-31-P-31 coupling constant across an N-H+-N hydrogen bond.

引用

页码：7165 / 7166

页数：2

共 26 条

[1] THE DEVELOPMENT OF VERSION-3 AND VERSION-4 OF THE CAMBRIDGE STRUCTURAL DATABASE SYSTEM [J].

ALLEN, FH ;

DAVIES, JE ;

GALLOY, JJ ;

JOHNSON, O ;

KENNARD, O ;

MACRAE, CF ;

MITCHELL, EM ;

MITCHELL, GF ;

SMITH, JM ;

WATSON, DG .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1991, 31 (02) :187-204

[2] MANY-BODY PERTURBATION-THEORY APPLIED TO ELECTRON PAIR CORRELATION ENERGIES .1. CLOSED-SHELL FIRST-ROW DIATOMIC HYDRIDES [J].

BARTLETT, RJ ;

SILVER, DM .

JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (08) :3258-3268

[3] MANY-BODY PERTURBATION-THEORY, COUPLED-PAIR MANY-ELECTRON THEORY, AND IMPORTANCE OF QUADRUPLE EXCITATIONS FOR CORRELATION PROBLEM [J].

BARTLETT, RJ ;

PURVIS, GD .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (05) :561-581

[4] Nuclear scalar spin-spin couplings and geometries of hydrogen bonds [J].

Benedict, H ;

Shenderovich, IG ;

Malkina, OL ;

Malkin, VG ;

Denisov, GS ;

Golubev, NS ;

Limbach, HH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122 (09) :1979-1988

[5]

BORMAN S, 1999, CHEM ENG NEWS, P35

[6] EFFICIENT DIFFUSE FUNCTION-AUGMENTED BASIS SETS FOR ANION CALCULATIONS. III. THE 3-21+G BASIS SET FOR FIRST-ROW ELEMENTS, LI-F [J].

CLARK, T ;

CHANDRASEKHAR, J ;

SPITZNAGEL, GW ;

SCHLEYER, PV .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (03) :294-301

[7] Correlation between 3hJNC′ and hydrogen bond length in proteins [J].

Cornilescu, G ;

Ramirez, BE ;

Frank, MK ;

Clore, GM ;

Gronenborn, AM ;

Bax, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1999, 121 (26) :6275-6279

[8] Identification of the hydrogen bonding network in a protein by scalar couplings [J].

Cornilescu, G ;

Hu, JS ;

Bax, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1999, 121 (12) :2949-2950

[9] Predicted NMR coupling constants across hydrogen bonds: A fingerprint for specifying hydrogen bond type? [J].

Del Bene, JE ;

Perera, SA ;

Bartlett, RJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122 (14) :3560-3561

[10] Vibrational spectroscopic and NMR properties of hydrogen-bonded complexes: Do they tell us the same thing? [J].

Del Bene, JE ;

Jordan, MJT .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122 (19) :4794-4797

← 1 2 3 →