AB-INITIO AND EXPERIMENTAL-STUDY OF THE INTERACTION OF NITROUS-OXIDE WITH THE ISOLATED HYDROXYL OF SILICA

被引：12

作者：

GARRONE, E ^{[1
]}

UGLIENGO, P ^{[1
]}

GHIOTTI, G ^{[1
]}

BORELLO, E ^{[1
]}

SAUNDERS, VR ^{[1
]}

机构：

[1] DARESBURY SERC,DARESBURY LAB,WARRINGTON WA4 4AD,ENGLAND

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 1993年 / 49卷 / 09期

关键词：

D O I：

10.1016/0584-8539(93)80031-5

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

High-quality ab initio computational results for the interaction of N2O with the silanol molecule H3SiOH, taken as representative of the isolated hydroxyl at the silica surface, are compared with IR data concerning the real system measured at 195 K. Besides a non-specific interaction, features typical of hydrogen bonding are observed: two types of complexes are formed simultaneously, differing in their 2nu1 mode, probably one nitrogen-bonded, the other oxygen-bonded. Ab initio results are in excellent agreement as far as binding energies are concerned: the two complexes show comparable stabilities, once electron correlation has been taken into account; however, SCF-calculated IR features do not allow a definite vibrational assignment of the two complexes.

引用

页码：1221 / 1234

页数：14

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