Home / Publications / Enthalpy of formation of 6-(4-methoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane: determination by experimental and computational methods

Enthalpy of formation of 6-(4-methoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane: determination by experimental and computational methods

Vera Aleksandrovna Lukyanova 1
Vera Aleksandrovna Lukyanova
, 
Vladimir Vladimirovich Kuznetsov 2
Vladimir Vladimirovich Kuznetsov
, 
Natalia M. Konstantinova 1
Natalia M. Konstantinova
, 
Andrey Sergeevich Dmitrenok 2
Andrey Sergeevich Dmitrenok
,  , 
Olga Vital'evna Dorofeeva 1
Olga Vital'evna Dorofeeva
, 
10.71267/mencom.7770
Published 2025-10-21
Communication , Volume 35, Issue 6, 736-738
Share
Cite this
GOST
 | 
Cite this
GOST Copy
Lukyanova V. A. et al. Enthalpy of formation of 6-(4-methoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane: determination by experimental and computational methods // Mendeleev Communications. 2025. Vol. 35. No. 6. pp. 736-738.
GOST all authors (up to 50) Copy
Lukyanova V. A., Kuznetsov V. V., Konstantinova N. M., Dmitrenok A. S., Kosaya M. P., Dorofeeva O. V., Druzhynina A. I. Enthalpy of formation of 6-(4-methoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane: determination by experimental and computational methods // Mendeleev Communications. 2025. Vol. 35. No. 6. pp. 736-738.
RIS
 | 
Cite this
RIS Copy
TY - JOUR
DO - 10.71267/mencom.7770
UR - https://mendcomm.colab.ws/publications/10.71267/mencom.7770
TI - Enthalpy of formation of 6-(4-methoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane: determination by experimental and computational methods
T2 - Mendeleev Communications
AU - Lukyanova, Vera Aleksandrovna
AU - Kuznetsov, Vladimir Vladimirovich
AU - Konstantinova, Natalia M.
AU - Dmitrenok, Andrey Sergeevich
AU - Kosaya, Mariya Petrovna
AU - Dorofeeva, Olga Vital'evna
AU - Druzhynina, Anna Ivanovna
PY - 2025
DA - 2025/10/21
PB - Mendeleev Communications
SP - 736-738
IS - 6
VL - 35
ER -
BibTex
 | 
Cite this
BibTex (up to 50 authors) Copy
@article{2025_Lukyanova,
author = {Vera Aleksandrovna Lukyanova and Vladimir Vladimirovich Kuznetsov and Natalia M. Konstantinova and Andrey Sergeevich Dmitrenok and Mariya Petrovna Kosaya and Olga Vital'evna Dorofeeva and Anna Ivanovna Druzhynina},
title = {Enthalpy of formation of 6-(4-methoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane: determination by experimental and computational methods},
journal = {Mendeleev Communications},
year = {2025},
volume = {35},
publisher = {Mendeleev Communications},
month = {Oct},
url = {https://mendcomm.colab.ws/publications/10.71267/mencom.7770},
number = {6},
pages = {736--738},
doi = {10.71267/mencom.7770}
}
MLA
Cite this
MLA Copy
Lukyanova, Vera Aleksandrovna, et al. “Enthalpy of formation of 6-(4-methoxyphenyl)-1,5-diazabicyclo[3.1.0]hexane: determination by experimental and computational methods.” Mendeleev Communications, vol. 35, no. 6, Oct. 2025, pp. 736-738. https://mendcomm.colab.ws/publications/10.71267/mencom.7770.

Keywords

5-diazabicyclo[3.1.0]hexane
6-(4-methoxyphenyl)-1
combustion calorimetry
diaziridine derivatives
quantum chemical calculations
standard enthalpy of formation
synthesis

Abstract

The bicyclic diaziridine derivative 6-(4-methoxyphenyl)-1,5‑diazabicyclo[3.1.0]hexane was synthesized, purified and characterized. Its standard specific energy in the crystalline state at 298.15 K was determined by static bomb combustion calorimetry, from which the standard enthalpies of combustion and formation were calculated. The enthalpy of formation in the gas phase was calculated using the DLPNO-CCSD(T1)/CBS method in combination with isodesmic reactions; the molecular electrostatic potential and group additivity methods were used to estimate the enthalpy of sublimation.

Funders

Ministry of Education and Science of the Russian Federation
121031300039 1