Computational structure-activity relationships in H2 storage:: how placement of N atoms affects release temperatures in organic liquid storage materials

被引：186

作者：

Clot, Eric

Eisenstein, Odile

Crabtree, Robert H.

机构：

[1] Univ Montpellier 2, Inst Charles Gerhardt, CNRS, F-34095 Montpellier 5, France

[2] Yale Univ, Dept Chem, New Haven, CT 06520 USA

来源：

CHEMICAL COMMUNICATIONS | 2007年 / 22期

关键词：

D O I：

10.1039/b705037b

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

DFT(B3PW91) calculations show that release of H-2 is greatly favored thermodynamically in five membered rings over six and by the incorporation of N atoms into the rings, either as ring atoms or as ring substituents, particularly in 1,3 positions.

引用

页码：2231 / 2233

页数：3

共 16 条

[1]

[Anonymous], 2004, GAUSSIAN03 REVISION

[2] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[3]

BECKE AD, 1992, PHYS REV B, V45, P13244

[4] INTRAMOLECULAR STRATEGIES AND STEREOELECTRONIC EFFECTS - GLYCOSIDES HYDROLYSIS REVISITED [J].

DESLONGCHAMPS, P .

PURE AND APPLIED CHEMISTRY, 1993, 65 (06) :1161-1178

[5] Storage of hydrogen in single-walled carbon nanotubes [J].

Dillon, AC ;

Jones, KM ;

Bekkedahl, TA ;

Kiang, CH ;

Bethune, DS ;

Heben, MJ .

NATURE, 1997, 386 (6623) :377-379

[6] GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (02) :1007-1023

[7]

Gould E.S., 1959, MECH STRUCTURE ORGAN

[8] Thermal decomposition of the non-interstitial hydrides for the storage and production of hydrogen [J].

Grochala, W ;

Edwards, PP .

CHEMICAL REVIEWS, 2004, 104 (03) :1283-1315

[9] Efficient evolution of hydrogen from liquid cycloalkanes over Pt-containing catalysts supported on active carbons under "wet-dry multiphase conditions" [J].

Kariya, N ;

Fukuoka, A ;

Ichikawa, M .

APPLIED CATALYSIS A-GENERAL, 2002, 233 (1-2) :91-102

[10] ANOMERIC AND GAUCHE EFFECTS - SOME BASIC STEREOELECTRONICS [J].

KIRBY, AJ ;

WILLIAMS, NH .

ANOMERIC EFFECT AND ASSOCIATED STEREOELECTRONIC EFFECTS, 1993, 539 :55-69

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