Search in:

Advanced search

Molecular Physics

An International Journal at the Interface Between Chemistry and Physics

Volume 119, 2021 - Issue 5

Submit an article Journal homepage

Views

CrossRef citations to date

Altmetric

Research Articles

The interplay between anion-π and H-bonding interactions in X⁻···s-Triazine···(HF)_n(HCl)_3-n (X = F⁻, Cl⁻ and CN⁻) complexes: DFT and DFT-D study

Hossein RoohiQuantum Chemistry Laboratory, Department of Chemistry, Faculty of Science, University of Guilan, Rasht, IranCorrespondence[email protected]
[email protected]

Alireza SafariQuantum Chemistry Laboratory, Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran

Article: e1827179 | Received 12 Aug 2020, Accepted 16 Sep 2020, Published online: 28 Sep 2020

Cite this article
https://doi.org/10.1080/00268976.2020.1827179
CrossMark

Full Article
Figures & data
References
Supplemental
Citations
Metrics
Reprints & Permissions

References

K. Muller-Dethelfs and P. Hobza, Chem. Rev. 100, 143 (2000). doi: 10.1021/cr9900331
PubMed Web of Science ®Google Scholar
V. Aquilanti, E. Cornicchi, M. Moix Teixidor, N. Saendig, F. Pirani and D. Cappelletti, Angew. Chem., Int. Ed. 44, 2356 (2005). doi: 10.1002/anie.200462704
PubMed Web of Science ®Google Scholar
V. Bernshtein and I. Oref, J. Chem. Phys. 112, 686 (2000). doi: 10.1063/1.480714
Web of Science ®Google Scholar
C.E. Dykstra and J.M. Lisy, J. Mol. Struc. (THEOCHEM). 500, 375 (2000). doi: 10.1016/S0166-1280(00)00388-2
Web of Science ®Google Scholar
P. Hobza, O. Bludsky, H.L. Selzle and E.W. Schlag, Chem. Phys. Lett. 250, 402 (1996). doi: 10.1016/0009-2614(96)00008-5
Web of Science ®Google Scholar
J.L. Alonso, S. Antolinez, S. Bianco, A. Lesarri, J.C. Lopez and W. Caminati, J. Am. Chem. Soc. 126, 3244 (2004). doi: 10.1021/ja038696u
PubMed Web of Science ®Google Scholar
E.A. Meyer, R.K. Castellano and F. Diederich, Angew. Chem. Int. Ed. 42, 1210 (2003). doi: 10.1002/anie.200390319
PubMed Web of Science ®Google Scholar
G.P. Lopinski, D.D.M. Wayner and R.A. Wolkow, Nature. 406, 48 (2000). doi: 10.1038/35017519
PubMed Web of Science ®Google Scholar
H.J. Schneider and A. Yatsimirski, Principles and Methods in Supramolecular Chemistry (Wiley, New York, 2000).
Google Scholar
H.J. Schneider, F. Werner and T. Blatter, J. Phys. Org. Chem. 6, 590 (1993). doi: 10.1002/poc.610061010
Web of Science ®Google Scholar
H.J. Schneider, T. Blatter, B. Palm, U. Pfingstag, V. Rudiger and J. Theis, J. Am. Chem. Soc. 114, 7004 (1992).
Google Scholar
I. Alkorta, I. Rozas and J. Elguero, J. Am. Chem. Soc. 124, 8593 (2002). doi: 10.1021/ja025693t
PubMed Web of Science ®Google Scholar
B.L. Schottel, H.T. Chifotides and K.R. Dunbar, Chem. Soc. Rev. 37, 68 (2008). doi: 10.1039/B614208G
PubMed Web of Science ®Google Scholar
D.-X. Wang and M.-X. Wang, Acc. Chem. Res. 53, 1364 (2020). doi: 10.1021/acs.accounts.0c00243
PubMed Web of Science ®Google Scholar
A. Rather, S.A. Wagay and R. Ali, Coordin. Chem. Rev. 415, 213327 (2020). doi: 10.1016/j.ccr.2020.213327
Google Scholar
C.H. Park and H.E. Simmons, J. Am. Chem. Soc. 90, 2431 (1968). doi: 10.1021/ja01011a047
Web of Science ®Google Scholar
A. Bianchi, K. Bowman-James and E. Garcia-Espana (Eds), Supramolecular Chemistry of Anions (Wiley, New York, 1997).
Google Scholar
Y.N. Imai, Y. Inoue, I. Nakanishi and K. Kitaura, Protein Sci. 17, 1129 (2008). doi: 10.1110/ps.033910.107
PubMed Web of Science ®Google Scholar
Y. Li and A.H. Flood, J. Am. Chem. Soc. 130, 12111 (2008). doi: 10.1021/ja803341y
PubMed Web of Science ®Google Scholar
E. Alcalde, N. Mesquida, M. Vilaseca, C. Alvarez-Rua and S. Garcia-Granda, Supramol. Chem. 19, 501 (2007). doi: 10.1080/10610270601132624
Web of Science ®Google Scholar
G. Cerichelli and G. Mancini, Langmuir. 16, 182 (2000). doi: 10.1021/la990748z
Web of Science ®Google Scholar
M. Mascal, A. Armstrong and M.D. Bartberger, J. Am. Chem. Soc. 124, 6274 (2002). doi: 10.1021/ja017449s
PubMed Web of Science ®Google Scholar
H. Schneider, K.M. Vogelhuber, F. Shinle and J.M. Weber, J. Am. Chem. Soc. 129, 13022 (2007). doi: 10.1021/ja073028k
PubMed Web of Science ®Google Scholar
S. Demeshko, S. Dechert and F. Meyer, J. Am. Chem. Soc. 126, 4508 (2004). doi: 10.1021/ja049458h
PubMed Web of Science ®Google Scholar
H. Maeda, A. Osuka and H. Furuta, J. Incl. Phenom. Macrocycl. Chem. 49, 33 (2004). doi: 10.1023/B:JIPH.0000031110.42096.d3
Web of Science ®Google Scholar
D. Kim, P. Tarakeshwar and K.S. Kim, J. Phys. Chem. A. 108, 1250 (2004). doi: 10.1021/jp037631a
Web of Science ®Google Scholar
C. Garau, A. Frontera, D. Quinonero, P. Ballester, A. Costa and P.M. Deya, Eur. J. Org. Chem. 2005, 179 (2005). doi: 10.1002/ejoc.200400539
Web of Science ®Google Scholar
Y.S. Rosokha, S.V. Lindeman, S.V. Rosokha and J.K. Kochi, Angew. Chem., Int. Ed. 43, 4650 (2004). doi: 10.1002/anie.200460337
PubMed Web of Science ®Google Scholar
P. de Hoog, P. Gamez, I. Mutikainen, U. Turpeinen and J. Reedijk, Angew. Chem., Int. Ed. 43, 5815 (2004). doi: 10.1002/anie.200460486
PubMed Web of Science ®Google Scholar
A. Bauzá, J. Mooibroek and A. Frontera, CrystEngComm. 18, 10 (2016). doi: 10.1039/C5CE01813G
Web of Science ®Google Scholar
M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski and D.J. Fox, Gaussian 09 (Revision A.02, Inc, Wallingford, CT, 2009).
Google Scholar
S. Kozuch and J.M.L. Martin, J. Chem. Theory Comput. 9, 1918 (2013). doi: 10.1021/ct301064t
PubMed Web of Science ®Google Scholar
Y. Zhao and D.G. Truhlar, Theor. Chem. Accounts. 120, 215 (2008). doi: 10.1007/s00214-007-0310-x
Web of Science ®Google Scholar
E.G. Hohenstein, S.T. Chill and C.D. Sherrill, J. Chem. Theory Comput. 4, 1996 (2008). doi: 10.1021/ct800308k
PubMed Web of Science ®Google Scholar
N. Mardirossian and M. Head-Gordon, J. Chem. Theory Comput. 12, 4303 (2016). doi: 10.1021/acs.jctc.6b00637
PubMed Web of Science ®Google Scholar
N. Mardirossian and M. Head-Gordon, Mol. Physics. 115, 2315 (2017). doi: 10.1080/00268976.2017.1333644
Web of Science ®Google Scholar
S.F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970). doi: 10.1080/00268977000101561
Web of Science ®Google Scholar
S. Pakhira, T. Debnath, K. Sen and A.K. Das, J. Chem. Sci. 128, 621 (2016). doi: 10.1007/s12039-016-1054-8
Web of Science ®Google Scholar
T. Schwabe and S. Grimme, Phys. Chem. Chem. Phys. 9, 3397 (2007). doi: 10.1039/b704725h
PubMed Web of Science ®Google Scholar
L. Goerigk, A. Hansen, C. Bauer, S. Ehrlich, A. Najibi and S. Grimme, Phys. Chem. Chem. Phys. 19, 32184 (2017). doi: 10.1039/C7CP04913G
PubMed Web of Science ®Google Scholar
R.F.W. Bader, Atoms in Molecules-a Quantum Theory (Oxford University Press, New York, 1990).
Google Scholar
F. Biegler-Konig, J. Schonbohm and D. Bayles, J. Comput. Chem. 22, 545 (2001). doi: 10.1002/1096-987X(20010415)22:5<545::AID-JCC1027>3.0.CO;2-Y
Web of Science ®Google Scholar
E. Reed, L.A. Curtiss and F. Weinhold, Chem. Rev. 88, 899 (1988). doi: 10.1021/cr00088a005
Web of Science ®Google Scholar
P. Politzer and D.G. Truhlar, Chemical Applications of Atomic and Molecular Electrostatic Potentials: Reactivity, Structure, Scattering, and Energetics of Organic, Inorganic, and Biological Systems (Springer, New York, 2013).
Google Scholar
T. Lu and F.W. Chen, J. Comput. Chem. 33, 580 (2012). doi: 10.1002/jcc.22885
PubMed Web of Science ®Google Scholar
S.R. Gadre and A. Kumar, J. Chem. Sci. 128, 1519 (2016). doi: 10.1007/s12039-016-1160-7
Web of Science ®Google Scholar
N. Mohan, C.H. Suresh, A. Kumar and S.R. Gadre, Phys. Chem. Chem. Phys. 15, 18401 (2013). doi: 10.1039/c3cp53379d
PubMed Web of Science ®Google Scholar
W.D. Arnold and E. Oldfield, J. Am. Chem. Soc. 122, 12835 (2000). doi: 10.1021/ja0025705
Web of Science ®Google Scholar
S. Jenkins and I. Morrison, Chem. Phys. Lett. 317, 97 (2000). doi: 10.1016/S0009-2614(99)01306-8
Web of Science ®Google Scholar
P. Popelier, Atoms in Molecules. An Introduction (Prentice-Hall, Harlow, UK, 2000).
Google Scholar
U. Koch and P.L.A. Popelier, J. Chem. Phys. 99, 9747 (1995). doi: 10.1021/j100024a016
Google Scholar
T. Schwabe and S. Grimme, Phys. Chem. Chem. Phys. 8, 4398 (2006). doi: 10.1039/b608478h
PubMed Web of Science ®Google Scholar
S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010). doi: 10.1063/1.3382344
PubMed Web of Science ®Google Scholar

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.

People also read
Recommended articles
Cited by

To cite this article:

Reference style: APA Chicago Harvard

Citation copied to clipboard

Reference styles above use APA (6th edition), Chicago (16th edition) & Harvard (10th edition)

Download citation

Download a citation file in RIS format that can be imported by citation management software including EndNote, ProCite, RefWorks and Reference Manager.

Choose format: RIS BibTex RefWorks Direct Export

Choose options: Citation Citation & abstract Citation & references

The interplay between anion-π and H-bonding interactions in X⁻···s-Triazine···(HF)_n(HCl)_3-n (X = F⁻, Cl⁻ and CN⁻) complexes: DFT and DFT-D study

References

Information for

Open access

Opportunities

Help and information

Your download is now in progress and you may close this window

Login or register to access this feature

The interplay between anion-π and H-bonding interactions in X−···s-Triazine···(HF)n(HCl)3-n (X = F−, Cl− and CN−) complexes: DFT and DFT-D study

References

Reprints and Corporate Permissions

Academic Permissions

Related research

To cite this article:

Download citation

Information for

Open access

Opportunities

Help and information

Keep up to date

The interplay between anion-π and H-bonding interactions in X⁻···s-Triazine···(HF)_n(HCl)_3-n (X = F⁻, Cl⁻ and CN⁻) complexes: DFT and DFT-D study