ON THE CRYSTALLIZATION MECHANISM OF ZEOLITE ZSM-5 .2. MNDO CALCULATIONS OF BASIC CHARACTERISTICS OF SOME DIAMINES USED AS TEMPLATES

被引：3

作者：

MINTOVA, S ^{[1
]}

VALTCHEV, V ^{[1
]}

KANEV, I ^{[1
]}

机构：

[1] BULGARIAN ACAD SCI,INST ORGAN CHEM,BU-1000 SOFIA,BULGARIA

来源：

ZEOLITES | 1993年 / 13卷 / 04期

关键词：

ZSM-5; QUANTUM CHEMICAL CALCULATION OF MOLECULES; ELECTRIC AND GEOMETRIC CHARACTERISTICS OF TEMPLATES;

D O I：

10.1016/0144-2449(93)90010-Z

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：

The basic characteristics of the C2, C3, C4, and C6 diamines and TPA were calculated, The high dipole moment, the minimum ionization potential, and the short dimension of diaminoethane and diaminopropane are the reasons for the high effectiveness. The MNDO calculation of the C2-C6 diamines and TPA can be used for predictions of the effect of templates in zeolite synthesis. The correlations were obtained between kinetic parameters of the crystallization of ZSM-5 and basic characteristics of the calculated molecules.

引用

页码：305 / 308

页数：4

共 28 条

[1] EFFECT OF ORGANIC-SPECIES ON THE SYNTHESIS AND PROPERTIES OF ZSM-5 [J].

ARAYA, A ;

LOWE, BM .

ZEOLITES, 1986, 6 (02) :111-118

[2] SINGLE-CRYSTAL STRUCTURE REFINEMENT OF TPA ZSM-5 ZEOLITE [J].

CHAO, KJ ;

LIN, JC ;

WANG, Y ;

LEE, GH .

ZEOLITES, 1986, 6 (01) :35-38

[3]

DEWAR M, 1977, J AM CHEM SOC, V20, P4907

[4]

DEWAR MJS, 1977, J AM CHEM SOC, V20, P4899

[5] RAMAN-SPECTROSCOPIC STUDIES OF THE TETRAMETHYLAMMONIUM ION IN ZEOLITE CAGES [J].

DUTTA, PK ;

DELBARCO, B ;

SHIEH, DC .

CHEMICAL PHYSICS LETTERS, 1986, 127 (03) :200-204

[6] A RAPIDLY CONVERGENT DESCENT METHOD FOR MINIMIZATION [J].

FLETCHER, R ;

POWELL, MJD .

COMPUTER JOURNAL, 1963, 6 (02) :163-&

[7] STRUCTURE AND STABILITY OF TETRAPROPYLAMMONIUM (TPA) IONS IN VARIOUS ALKALI ALUMINOSILICATE HYDROGEL PRECURSORS TO CRYSTALLINE (M)ZSM-5 ZEOLITES [J].

GABELICA, Z ;

NAGY, JB ;

BODART, P ;

DEWAELE, N ;

NASTRO, A .

ZEOLITES, 1987, 7 (01) :67-72

[8] STUDY OF THE MOLECULAR ELECTROSTATIC POTENTIALS OF ZEOLITES - THE ACIDITY IN OFFRETITE [J].

GOURSOT, A ;

FAJULA, F ;

DAUL, C ;

WEBER, J .

JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (15) :4456-4461

[9]

KELLERER J, 1974, J ELECTRON SPECTROSC, V3, P107

[10] STRUCTURE OF SYNTHETIC ZEOLITE ZSM-5 [J].

KOKOTAILO, GT ;

LAWTON, SL ;

OLSON, DH ;

MEIER, WM .

NATURE, 1978, 272 (5652) :437-438

← 1 2 3 →