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Investigations on Electronic Structure Properties Within Different Solvent Media of a Polymerization Starting Material

Cilt: 16 Sayı: 3 7 Eylül 2026
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Investigations on Electronic Structure Properties Within Different Solvent Media of a Polymerization Starting Material

Öz

Prop-2-yn-1-yl 2-bromo-2-methylpropanoate (PBIB), a liquid polymerization initiator, was synthesized and characterized by FT-IR, NMR and UV-Vis spectroscopy. In addition, theoretical calculations were performed to investigate the effect of solvent polarity on the structural, electronic and spectroscopic properties of the molecule. Density Functional Theory (DFT) calculations were carried out at the B3LYP/6-311G(d,p) level in vacuum and in five different solvent media (chloroform, ethanol, acetonitrile, DMSO and water) using the IEF-PCM solvation model. The results show that increasing solvent polarity slightly affects the molecular geometry and electronic structure of PBIB. In particular, changes in bond lengths, vibrational frequencies, dipole moment and polarizability values were observed in different solvent environments. The C5-Br8 bond length increases from 2.0304 Å in vacuum to 2.0438 Å in water, suggesting a slight weakening of the C-Br bond in more polar environments. Since the C-Br bond plays an important role in the ATRP activation step, this behavior may be relevant to the initiation properties of PBIB. The carbonyl stretching vibration and its IR intensity were found to be the most solvent-sensitive vibrational features, whereas the HOMO-LUMO energy gap remained nearly constant (~6.08 eV), indicating the high kinetic stability of the molecule. In addition, the calculated first-order hyperpolarizability increased from 12.1190×10-³¹ esu in vacuum to 17.3876×10-³¹ esu in water and was found to be higher than that of urea. These findings suggest that PBIB may be useful for controlled polymerization processes and may also have potential applications in optoelectronic materials.

Anahtar Kelimeler

Polymerization, Solvent effects, DFT, NLO properties

Kaynakça

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Kaynak Göster

APA
Alpaslan, G., Taşcı, E., & Gökce, H. (2026). Investigations on Electronic Structure Properties Within Different Solvent Media of a Polymerization Starting Material. Karadeniz Fen Bilimleri Dergisi, 16(3), 1320-1340. https://doi.org/10.31466/kfbd.1916006
AMA
1.Alpaslan G, Taşcı E, Gökce H. Investigations on Electronic Structure Properties Within Different Solvent Media of a Polymerization Starting Material. KFBD. 2026;16(3):1320-1340. doi:10.31466/kfbd.1916006
Chicago
Alpaslan, Gökhan, Enis Taşcı, ve Halil Gökce. 2026. “Investigations on Electronic Structure Properties Within Different Solvent Media of a Polymerization Starting Material”. Karadeniz Fen Bilimleri Dergisi 16 (3): 1320-40. https://doi.org/10.31466/kfbd.1916006.
EndNote
Alpaslan G, Taşcı E, Gökce H (01 Eylül 2026) Investigations on Electronic Structure Properties Within Different Solvent Media of a Polymerization Starting Material. Karadeniz Fen Bilimleri Dergisi 16 3 1320–1340.
IEEE
[1]G. Alpaslan, E. Taşcı, ve H. Gökce, “Investigations on Electronic Structure Properties Within Different Solvent Media of a Polymerization Starting Material”, KFBD, c. 16, sy 3, ss. 1320–1340, Eyl. 2026, doi: 10.31466/kfbd.1916006.
ISNAD
Alpaslan, Gökhan - Taşcı, Enis - Gökce, Halil. “Investigations on Electronic Structure Properties Within Different Solvent Media of a Polymerization Starting Material”. Karadeniz Fen Bilimleri Dergisi 16/3 (01 Eylül 2026): 1320-1340. https://doi.org/10.31466/kfbd.1916006.
JAMA
1.Alpaslan G, Taşcı E, Gökce H. Investigations on Electronic Structure Properties Within Different Solvent Media of a Polymerization Starting Material. KFBD. 2026;16:1320–1340.
MLA
Alpaslan, Gökhan, vd. “Investigations on Electronic Structure Properties Within Different Solvent Media of a Polymerization Starting Material”. Karadeniz Fen Bilimleri Dergisi, c. 16, sy 3, Eylül 2026, ss. 1320-4, doi:10.31466/kfbd.1916006.
Vancouver
1.Gökhan Alpaslan, Enis Taşcı, Halil Gökce. Investigations on Electronic Structure Properties Within Different Solvent Media of a Polymerization Starting Material. KFBD. 01 Eylül 2026;16(3):1320-4. doi:10.31466/kfbd.1916006