The electronic structure and vibrational frequencies of the stable C-84 isomer of D-2 symmetry: theory and experiment
Само за регистроване кориснике
2014
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
The validity of semi-empirical and DFT theoretical calculations in predicting the general pattern of IR absorption and vibrational frequencies, as well as the molecular structure of the C-84 isomer of D-2 symmetry is confirmed, based IT recent experimental results. An excellent correlation was found between the previously reported theoretical data and the recently obtained experimental results for this molecule over the relevant spectral range for the identification of fullerenes. These results indicate that there is no error in the calculations in the significant infrared region, an assumption that was based on a previous comparison with partial experimental results. (C) 2014 Elsevier B.V. All rights reserved.
Кључне речи:
Higher fullerenes / C-84-D-2:22 isomer / IR vibrational frequencies / Electronic absorptionИзвор:
Diamond and Related Materials, 2014, 44, 44-48Издавач:
- Elsevier Science Sa, Lausanne
Финансирање / пројекти:
- Функционализација наноматеријала за добијање нове врсте контактних сочива и рану детекцију дијабетеса (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45009)
- Science and Technological Development of the Republic of Serbia
- Ministry of Education
DOI: 10.1016/j.diamond.2014.02.004
ISSN: 0925-9635
WoS: 000335272800007
Scopus: 2-s2.0-84897722333
Колекције
Институција/група
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Jovanović, Tamara AU - Koruga, Đuro AU - Jovančićević, Branimir PY - 2014 UR - https://cherry.chem.bg.ac.rs/handle/123456789/1769 AB - The validity of semi-empirical and DFT theoretical calculations in predicting the general pattern of IR absorption and vibrational frequencies, as well as the molecular structure of the C-84 isomer of D-2 symmetry is confirmed, based IT recent experimental results. An excellent correlation was found between the previously reported theoretical data and the recently obtained experimental results for this molecule over the relevant spectral range for the identification of fullerenes. These results indicate that there is no error in the calculations in the significant infrared region, an assumption that was based on a previous comparison with partial experimental results. (C) 2014 Elsevier B.V. All rights reserved. PB - Elsevier Science Sa, Lausanne T2 - Diamond and Related Materials T1 - The electronic structure and vibrational frequencies of the stable C-84 isomer of D-2 symmetry: theory and experiment VL - 44 SP - 44 EP - 48 DO - 10.1016/j.diamond.2014.02.004 ER -
@article{ author = "Jovanović, Tamara and Koruga, Đuro and Jovančićević, Branimir", year = "2014", abstract = "The validity of semi-empirical and DFT theoretical calculations in predicting the general pattern of IR absorption and vibrational frequencies, as well as the molecular structure of the C-84 isomer of D-2 symmetry is confirmed, based IT recent experimental results. An excellent correlation was found between the previously reported theoretical data and the recently obtained experimental results for this molecule over the relevant spectral range for the identification of fullerenes. These results indicate that there is no error in the calculations in the significant infrared region, an assumption that was based on a previous comparison with partial experimental results. (C) 2014 Elsevier B.V. All rights reserved.", publisher = "Elsevier Science Sa, Lausanne", journal = "Diamond and Related Materials", title = "The electronic structure and vibrational frequencies of the stable C-84 isomer of D-2 symmetry: theory and experiment", volume = "44", pages = "44-48", doi = "10.1016/j.diamond.2014.02.004" }
Jovanović, T., Koruga, Đ.,& Jovančićević, B.. (2014). The electronic structure and vibrational frequencies of the stable C-84 isomer of D-2 symmetry: theory and experiment. in Diamond and Related Materials Elsevier Science Sa, Lausanne., 44, 44-48. https://doi.org/10.1016/j.diamond.2014.02.004
Jovanović T, Koruga Đ, Jovančićević B. The electronic structure and vibrational frequencies of the stable C-84 isomer of D-2 symmetry: theory and experiment. in Diamond and Related Materials. 2014;44:44-48. doi:10.1016/j.diamond.2014.02.004 .
Jovanović, Tamara, Koruga, Đuro, Jovančićević, Branimir, "The electronic structure and vibrational frequencies of the stable C-84 isomer of D-2 symmetry: theory and experiment" in Diamond and Related Materials, 44 (2014):44-48, https://doi.org/10.1016/j.diamond.2014.02.004 . .