Predicted NMR coupling constants across hydrogen bonds: A fingerprint for specifying hydrogen bond type?

被引：100

作者：

Del Bene, JE ^{[1
]}

Perera, SA

Bartlett, RJ

机构：

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

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

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2000年 / 122卷 / 14期

关键词：

D O I：

10.1021/ja994312h

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：3560 / 3561

页数：2

共 27 条

[1] BIHYDROXIDE (H3O2-) ANION - VERY SHORT, SYMMETRIC HYDROGEN-BOND [J].

ABUDARI, K ;

RAYMOND, KN ;

FREYBERG, DP .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (13) :3688-3689

[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]

BARTLETT RJ, UNPUB

[5]

BARTLETT RJ, 1998, INT C QUANT CHEM CAL

[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] LOW-BARRIER HYDROGEN-BONDS AND LOW FRACTIONATION FACTOR BASES IN ENZYMATIC-REACTIONS [J].

CLELAND, WW .

BIOCHEMISTRY, 1992, 31 (02) :317-319

[8] Direct observation of hydrogen bonds in nucleic acid base pairs by internucleotide 2JNN couplings [J].

Dingley, AJ ;

Grzesiek, S .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1998, 120 (33) :8293-8297

[9] CALCULATION OF NMR CHEMICAL-SHIFTS AT 2ND-ORDER MANY-BODY PERTURBATION-THEORY USING GAUGE-INCLUDING ATOMIC ORBITALS [J].

GAUSS, J .

CHEMICAL PHYSICS LETTERS, 1992, 191 (06) :614-620

[10] Understanding enzymic catalysis: The importance of short, strong hydrogen bonds [J].

Gerlt, JA ;

Kreevoy, MM ;

Cleland, WW ;

Frey, PA .

CHEMISTRY & BIOLOGY, 1997, 4 (04) :259-267

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