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
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
收藏
页码:7165 / 7166
页数:2
相关论文
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