Reaktivita N-NO2 vazeb v nitramidech

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F08%3A00007946" target="_blank" >RIV/00216275:25310/08:00007946 - isvavai.cz</a>

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

Reactivity of N-NO2 bonds in nitramides

Popis výsledku v původním jazyce

The homolytic dissociation of N-NO2 bonds represents the primary fission process of both secondary nitramines and nitramides under thermal, impact, shock and electric spark initiation stimuli. This bond fission is characterized by homolytic bond dissociation energies BDE(N-NO2). The theoretical calculations of BDE energies are substantially influenced from inadequate treatment of electron correlation. Recently the substantial drawback the bond separation approach described by an isodesmic reaction rN-NO2 + sN-H - rN-H + sN-NO2 where sN- NO2 is a standard nitramide (nPO). This type of virtual symmetrical chemical equilibrium, characterized as bond disproportionation reactions, inherently cancel the electron correlation effects accompanying homolytic bond dissociation. The BDE energies correlate generally tightl with detonation velocities D of nitramides studied. The analysis of the relationship for DISP(N-NO2) leads to finding that the resulting correlations of D2 values with these ener

Název v anglickém jazyce

Reactivity of N-NO2 bonds in nitramides

Popis výsledku anglicky

The homolytic dissociation of N-NO2 bonds represents the primary fission process of both secondary nitramines and nitramides under thermal, impact, shock and electric spark initiation stimuli. This bond fission is characterized by homolytic bond dissociation energies BDE(N-NO2). The theoretical calculations of BDE energies are substantially influenced from inadequate treatment of electron correlation. Recently the substantial drawback the bond separation approach described by an isodesmic reaction rN-NO2 + sN-H - rN-H + sN-NO2 where sN- NO2 is a standard nitramide (nPO). This type of virtual symmetrical chemical equilibrium, characterized as bond disproportionation reactions, inherently cancel the electron correlation effects accompanying homolytic bond dissociation. The BDE energies correlate generally tightl with detonation velocities D of nitramides studied. The analysis of the relationship for DISP(N-NO2) leads to finding that the resulting correlations of D2 values with these ener

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

—

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2008

Kód důvěrnosti údajů

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

Název periodika

Chemické listy

ISSN

0009-2770

e-ISSN

—

Svazek periodika

—

Číslo periodika v rámci svazku

15

Stát vydavatele periodika

CZ - Česká republika

Počet stran výsledku

4

Strana od-do

—

Kód UT WoS článku

—

EID výsledku v databázi Scopus

—