| 000 | 03230nlm1a2200445 4500 | ||
|---|---|---|---|
| 001 | 651411 | ||
| 005 | 20231030041033.0 | ||
| 035 | _a(RuTPU)RU\TPU\network\16660 | ||
| 035 | _aRU\TPU\network\4237 | ||
| 090 | _a651411 | ||
| 100 | _a20161111a2016 k y0engy50 ba | ||
| 101 | 0 | _aeng | |
| 102 | _aRU | ||
| 135 | _adrcn ---uucaa | ||
| 181 | 0 | _ai | |
| 182 | 0 | _ab | |
| 200 | 1 |
_aStudy of chemical bonding in the interhalogen complexes based on density functional theory _fO. Kh. Poleshchuk [et al.] |
|
| 203 |
_aText _celectronic |
||
| 300 | _aTitle screen | ||
| 320 | _a[References: p. 35 tit.] | ||
| 330 | _aThe density functional theory analysis was used for a number XYL complexes (XY is a dihalogen molecule and L is a Lewis base), formed between molecules I2, ICl, IBr and pyridine. The calculated geometrical parameters, IR spectra and nuclear quadrupole interaction constants of iodine are consistent with the data of microwave spectroscopy and nuclear quadrupole resonance. The good correlation between the experimental and calculated binding energies of the inner electrons of iodine, chlorine and nitrogen atoms were found with the calculation using both Gaussian and Slater functions. The comparison of experimental and calculated changes in the electron density on the atoms upon complex formation suggested the choice of scheme for calculating the effective charge on the atoms, which allow us to interpret the experimental spectra. It is shown that the use of both calculated schemes allows us to predict the enthalpy of complex formation in close agreement with the experimental values. The energy analysis shows that in the complexes the electrostatic binding energy dominates that of covalent binding. | ||
| 333 | _aРежим доступа: по договору с организацией-держателем ресурса | ||
| 461 | _tHyperfine Interactions | ||
| 463 |
_tIss. 1 _v[11 p., Article 144] _d2016 |
||
| 610 | 1 | _aэлектронный ресурс | |
| 610 | 1 | _aтруды учёных ТПУ | |
| 610 | 1 | _aтеория функционала плотности | |
| 610 | 1 | _aквадрупольное взаимодействие | |
| 610 | 1 | _aконстанты | |
| 610 | 1 | _aфотоэлектронная спектроскопия | |
| 610 | 1 | _aэффективные заряды | |
| 701 | 1 |
_aPoleshchuk _bO. Kh. _cchemist _cProfessor-consultant of Yurga technological Institute of Tomsk Polytechnic University, Doctor of chemical sciences _f1947- _gOleg Khemovich _2stltpush _3(RuTPU)RU\TPU\pers\31825 |
|
| 701 | 1 |
_aFateev _bA. V. _gAleksandr Vladimirovich |
|
| 701 | 1 |
_aYarkova _bA. G. _gAnna Gennadjevna |
|
| 701 | 1 |
_aErmakhanov _bM. N. _gMikhail Nurievich |
|
| 701 | 1 |
_aSaidakhmetov _bP. A. _gPulat Abievich |
|
| 712 | 0 | 2 |
_aНациональный исследовательский Томский политехнический университет (ТПУ) _bЮргинский технологический институт (филиал) (ЮТИ) _bКафедра сварочного производства (КСП) _h355 _2stltpush _3(RuTPU)RU\TPU\col\18891 |
| 801 | 2 |
_aRU _b63413507 _c20161207 _gRCR |
|
| 856 | 4 | _uhttp://dx.doi.org/10.1007/s10751-016-1357-7 | |
| 942 | _cCF | ||