Acridin-9-yl Isothiocyanate: Comparison of Structural Paramaters from Quantum-Chemical Calculations with Corresponding X-Ray Data

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F01%3A00003928" target="_blank" >RIV/60461373:22310/01:00003928 - isvavai.cz</a>

Result on the web

—

DOI - Digital Object Identifier

—

Result language

angličtina

Original language name

Acridin-9-yl Isothiocyanate: Comparison of Structural Paramaters from Quantum-Chemical Calculations with Corresponding X-Ray Data

Original language description

X-Ray structural parameters of acridin-9-yl isothiocyanate were confirmed and compared with those obtained by AM1, PM3, and ab initio calculations. For ab initio results, the angle C-9#N#C-10 is critical from the viewpoint of this comparison. Experimental structural parameters for representative isothiocyanates (acridin-9-yl isothiocyanate, 9-isothiocyanato-10-methylacridinium cation, HNCS, CH3NCS, vinyl isothiocyanate, PhNCS, 4-BrC6H4NCS) are in good agreement with those obtained by ab initio calculations if electron correlation effects were involved using the 6-31G and 6-311G basis set, respectively, with polarization functions on nitrogen atom.

Czech name

—

Czech description

—

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CC - Organic chemistry

OECD FORD branch

—

Project

—

Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2001

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Chemical Papers

ISSN

0366-6352

e-ISSN

—

Volume of the periodical

55

Issue of the periodical within the volume

N

Country of publishing house

SK - SLOVAKIA

Number of pages

5

Pages from-to

113-117

UT code for WoS article

—

EID of the result in the Scopus database

—