Theoretical studies on solid α,ω-diamine salts

被引：0

作者：

Amado, Ana M. ^{[1
]}

Fiuza, Sónia ^{[1
]}

Otero, J. C. ^{[1
]}

Marques, M. Paula M. ^{[1
]}

De Carvalho, Luis A. E. Batista ^{[1
]}

机构：

[1] Univ Coimbra, P-3004535 Coimbra, Portugal

来源：

ADVANCES IN COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2005, VOLS 4 A & 4 B | 2005年 / 4A-4B卷

关键词：

ab initio calculations; structural analysis; diamine salts; hydrogen bonding;

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The present study reports a structural analysis of the homologous series of alpha,w-diamine dihydrochlorides ([H3N(CH2).NH3](2+)-2Cl(-)) in the solid state, through ab initio molecular orbital calculations. Several molecular models were built and assessed for their ability to accurately represent these systems, which displayed distinct conformational behaviours according to the length of their carbon chain. It was verified that the larger the amines the more intermolecular interactions had to be considered by the theoretical models, from (N)H...Cl and (C)H...Cl close-contacts to weak London dispersion forces.

引用

页码：21 / 24

页数：4

共 50 条

[21] THEORETICAL STUDIES OF ION NEUTRALIZATION AT A SOLID-SURFACE
APPELBAUM, JA
HAMANN, DR
PHYSICAL REVIEW B, 1975, 12 (12): : 5590 - 5598
[22] CHEMISORPTION AND REACTIONS AT SOLID-SURFACES - THEORETICAL STUDIES
GODDARD, WA
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1978, 175 (MAR): : 30 - 30
[23] NMR and theoretical studies of solid acids: super and otherwise
Nicholas, JB
Xu, T
Haw, JF
TOPICS IN CATALYSIS, 1998, 6 (1-4) : 141 - 149
[24] THEORETICAL STUDIES OF SOLID STATE DIELECTRIC PARAMETERS OF HYDROXYAPATITE
Suresh, S.
MATERIALS PHYSICS AND MECHANICS, 2012, 14 (02): : 145 - 151
[25] Theoretical and experimental studies on a solid containing water droplet
Sadafi, M. H.
Jahn, I.
Stilgoe, A. B.
Hooman, K.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 2014, 78 : 25 - 33
[26] Theoretical studies on photoionization cross sections of solid gold
Ma, XG
Sun, WG
Cheng, YS
COMMUNICATIONS IN THEORETICAL PHYSICS, 2005, 43 (01) : 159 - 164
[27] NMR and theoretical studies of reactions on solid catalysts.
Haw, JF
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2000, 219 : U289 - U289
[28] NMR and theoretical studies of solid acids: super and otherwise
John B. Nicholas
Teng Xu
James F. Haw
Topics in Catalysis, 1998, 6 : 141 - 149
[29] Comprehensive experimental and theoretical studies of configurationally labile epimeric diamine complexes of α-lithiated benzyl carbamates
Lange, Heiko
Huenerbein, Robert
Wibbeling, Birgit
Froehlich, Roland
Grimme, Stefan
Hoppe, Dieter
SYNTHESIS-STUTTGART, 2008, 18 (18): : 2905 - 2918
[30] Steeoisomere dinitritodi aethyl diamine cobalt salts.
Werner, A
Humphrey, E
BERICHTE DER DEUTSCHEN CHEMISCHEN GESELLSCHAFT, 1901, 34 : 1719 - 1732

← 1 2 3 4 5 →