id	author	title	date	pages	extension	mime	words	sentence	flesch	summary	cache	txt
eurjchem-2657	Tosun, Alihan; Kandemirli, Fatma	Effects of solvents on the aromaticity and thermodynamic properties of azacalix[2]arene[2]pyrimidines: A computational study	2025	8	.pdf	application/pdf	6174	386	62	Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian, Inc., Wallingford CT, 2004. The structure of the 2, 4, 6, 8-tetraaza-1(2, 4), 5(4, 2)-dipyrimidina-3, 7(1, 3)-dibenzena cyclooctaphane (TPB) molecule was fully optimized in both the gas phase and solvent phases, including n-octanol, ethanol, and water using B3LYP hybrid density functional, which includes the nonlocal exchange term with three parameters of Becke and the correlation term of Lee-Yang-Parr [13,19] and 6-311G(d,p) basis set.	cache/eurjchem-2657.pdf	txt/eurjchem-2657.txt