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

被引：182

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
BECKE, AD
[J]. 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
DESLONGCHAMPS, P
[J]. PURE AND APPLIED CHEMISTRY, 1993, 65 (06) : 1161 - 1178
[5] Storage of hydrogen in single-walled carbon nanotubes
Dillon, AC
Jones, KM
Bekkedahl, TA
Kiang, CH
Bethune, DS
Heben, MJ
[J]. NATURE, 1997, 386 (6623) : 377 - 379
[6] GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN
DUNNING, TH
[J]. 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
Grochala, W
Edwards, PP
[J]. 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"
Kariya, N
Fukuoka, A
Ichikawa, M
[J]. APPLIED CATALYSIS A-GENERAL, 2002, 233 (1-2) : 91 - 102
[10] ANOMERIC AND GAUCHE EFFECTS - SOME BASIC STEREOELECTRONICS
KIRBY, AJ
WILLIAMS, NH
[J]. ANOMERIC EFFECT AND ASSOCIATED STEREOELECTRONIC EFFECTS, 1993, 539 : 55 - 69

← 1 2 →