Details
Original language | English |
---|---|
Pages (from-to) | 10661-10667 |
Number of pages | 7 |
Journal | Journal of Physical Chemistry Letters |
Volume | 15 |
Issue number | 42 |
Early online date | 16 Oct 2024 |
Publication status | Published - 24 Oct 2024 |
Abstract
This study contributes to a comprehensive understanding of the interactions between CO2 and amines at the molecular level by exploring the rotational spectra of binary complexes between CO2 and eight different amines through pulsed-jet Fourier transform microwave spectroscopy and quantum chemical calculations. The findings reveal a consistent pattern in which CO2 is bonded to the amino group, primarily through a C···N tetrel bond, while being supported by C-H···O/C hydrogen bonds. Notably, the binding energies increase from primary through tertiary amines and with increasing chain length of the alkyl groups. These groups are found to enhance the electron density at the amino group significantly, thereby facilitating the formation of stronger C···N tetrel bonds. The insights provided into how the interaction strength is modulated by the geometries of amines are deemed essential for the design of more effective CO2 adsorption materials, thus advancing carbon capture technologies.
ASJC Scopus subject areas
- Materials Science(all)
- General Materials Science
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of Physical Chemistry Letters, Vol. 15, No. 42, 24.10.2024, p. 10661-10667.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Modulating the Amine-CO2 Interaction Strength
T2 - Toward Efficient Carbon Capture
AU - Lan, Junlin
AU - Wang, Chenxu
AU - Li, Meiyue
AU - Duan, Chunguo
AU - Wang, Hao
AU - Chen, Junhua
AU - Grabow, Jens Uwe
AU - Jäger, Wolfgang
AU - Xu, Yunjie
AU - Gou, Qian
N1 - Publisher Copyright: © 2024 American Chemical Society.
PY - 2024/10/24
Y1 - 2024/10/24
N2 - This study contributes to a comprehensive understanding of the interactions between CO2 and amines at the molecular level by exploring the rotational spectra of binary complexes between CO2 and eight different amines through pulsed-jet Fourier transform microwave spectroscopy and quantum chemical calculations. The findings reveal a consistent pattern in which CO2 is bonded to the amino group, primarily through a C···N tetrel bond, while being supported by C-H···O/C hydrogen bonds. Notably, the binding energies increase from primary through tertiary amines and with increasing chain length of the alkyl groups. These groups are found to enhance the electron density at the amino group significantly, thereby facilitating the formation of stronger C···N tetrel bonds. The insights provided into how the interaction strength is modulated by the geometries of amines are deemed essential for the design of more effective CO2 adsorption materials, thus advancing carbon capture technologies.
AB - This study contributes to a comprehensive understanding of the interactions between CO2 and amines at the molecular level by exploring the rotational spectra of binary complexes between CO2 and eight different amines through pulsed-jet Fourier transform microwave spectroscopy and quantum chemical calculations. The findings reveal a consistent pattern in which CO2 is bonded to the amino group, primarily through a C···N tetrel bond, while being supported by C-H···O/C hydrogen bonds. Notably, the binding energies increase from primary through tertiary amines and with increasing chain length of the alkyl groups. These groups are found to enhance the electron density at the amino group significantly, thereby facilitating the formation of stronger C···N tetrel bonds. The insights provided into how the interaction strength is modulated by the geometries of amines are deemed essential for the design of more effective CO2 adsorption materials, thus advancing carbon capture technologies.
UR - http://www.scopus.com/inward/record.url?scp=85206620590&partnerID=8YFLogxK
U2 - 10.1021/acs.jpclett.4c02372
DO - 10.1021/acs.jpclett.4c02372
M3 - Article
C2 - 39413278
AN - SCOPUS:85206620590
VL - 15
SP - 10661
EP - 10667
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
SN - 1948-7185
IS - 42
ER -