Details
| Original language | English |
|---|---|
| Pages (from-to) | 149-155 |
| Number of pages | 7 |
| Journal | Journal of Physical Chemistry Letters |
| Volume | 13 |
| Issue number | 1 |
| Publication status | Published - 28 Dec 2021 |
Abstract
C6H5(CH2)nOH-CO2 complexes have been investigated using rotational spectroscopy (n = 0-2) complemented by quantum chemical calculations (n = 0-4), which implies that the side alkyl chain length can determine the types of intermolecular interactions. Unlike the in-plane C···O tetrel bond in phenol-CO2, the ?*CO2···?aromatic interaction has been shown to link CO2 to phenylmethanol and 2-phenylethanol, which is, to the best of our knowledge, the first time it has been demonstrated by rotational spectroscopy. Further elongations of the side alkyl chain gradually increase the energies of intramolecular hydrogen bonds in 3-phenylpropanol and 4-phenylbutanol so that CO2 cannot break it. CO2 will be pushed farther from the monomers and link with the -OH group through a dominating C···O tetrel bond. Our observations would allow, with the choice of the proper length of the side alkyl chain, new strategies for engineering C···?aromatic-centered noncovalent bonding schemes for the capture, utilization, and storage of CO2.
ASJC Scopus subject areas
- Materials Science(all)
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of Physical Chemistry Letters, Vol. 13, No. 1, 28.12.2021, p. 149-155.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Interaction Types in C6H5(CH2) nOH-CO2(n = 0-4) Determined by the Length of the Side Alkyl Chain
AU - Wang, Hao
AU - Chen, Junhua
AU - Zheng, Yang
AU - Obenchain, Daniel A.
AU - Xu, Xuefang
AU - Gou, Qian
AU - Grabow, Jens Uwe
AU - Caminati, Walther
N1 - Funding Information: The authors are grateful for the financial support from the National Natural Science Foundation of China (Grant 22073013), the Fundamental Research Funds for the Central Universities (Grant 2020CDJXZ002), and Chongqing Talents: Exceptional Young Talents Project (Grant cstc2021ycjh-bgzxm0027).
PY - 2021/12/28
Y1 - 2021/12/28
N2 - C6H5(CH2)nOH-CO2 complexes have been investigated using rotational spectroscopy (n = 0-2) complemented by quantum chemical calculations (n = 0-4), which implies that the side alkyl chain length can determine the types of intermolecular interactions. Unlike the in-plane C···O tetrel bond in phenol-CO2, the ?*CO2···?aromatic interaction has been shown to link CO2 to phenylmethanol and 2-phenylethanol, which is, to the best of our knowledge, the first time it has been demonstrated by rotational spectroscopy. Further elongations of the side alkyl chain gradually increase the energies of intramolecular hydrogen bonds in 3-phenylpropanol and 4-phenylbutanol so that CO2 cannot break it. CO2 will be pushed farther from the monomers and link with the -OH group through a dominating C···O tetrel bond. Our observations would allow, with the choice of the proper length of the side alkyl chain, new strategies for engineering C···?aromatic-centered noncovalent bonding schemes for the capture, utilization, and storage of CO2.
AB - C6H5(CH2)nOH-CO2 complexes have been investigated using rotational spectroscopy (n = 0-2) complemented by quantum chemical calculations (n = 0-4), which implies that the side alkyl chain length can determine the types of intermolecular interactions. Unlike the in-plane C···O tetrel bond in phenol-CO2, the ?*CO2···?aromatic interaction has been shown to link CO2 to phenylmethanol and 2-phenylethanol, which is, to the best of our knowledge, the first time it has been demonstrated by rotational spectroscopy. Further elongations of the side alkyl chain gradually increase the energies of intramolecular hydrogen bonds in 3-phenylpropanol and 4-phenylbutanol so that CO2 cannot break it. CO2 will be pushed farther from the monomers and link with the -OH group through a dominating C···O tetrel bond. Our observations would allow, with the choice of the proper length of the side alkyl chain, new strategies for engineering C···?aromatic-centered noncovalent bonding schemes for the capture, utilization, and storage of CO2.
UR - http://www.scopus.com/inward/record.url?scp=85122297606&partnerID=8YFLogxK
U2 - 10.1021/acs.jpclett.1c03740
DO - 10.1021/acs.jpclett.1c03740
M3 - Article
C2 - 34962816
AN - SCOPUS:85122297606
VL - 13
SP - 149
EP - 155
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
SN - 1948-7185
IS - 1
ER -