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Pregled bibliografske jedinice broj: 697344

Geometry of Molecules. Part 4. Iterative Maximum Overlap Calculations of Interatomic Distances, Bond Angles and Strain Energies in Some Rotanes and Related Spiro-Compounds


Kovačević, Krešimir; Maksić, Zvonimir B:; Moguš, Andrea
Geometry of Molecules. Part 4. Iterative Maximum Overlap Calculations of Interatomic Distances, Bond Angles and Strain Energies in Some Rotanes and Related Spiro-Compounds // Croatica Chemica Acta, 52 (1979), 3; 249-263 (međunarodna recenzija, članak, znanstveni)


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Naslov
Geometry of Molecules. Part 4. Iterative Maximum Overlap Calculations of Interatomic Distances, Bond Angles and Strain Energies in Some Rotanes and Related Spiro-Compounds

Autori
Kovačević, Krešimir ; Maksić, Zvonimir B: ; Moguš, Andrea

Izvornik
Croatica Chemica Acta (0011-1643) 52 (1979), 3; 249-263

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
rotanes ; spiro-compounds ; IMOA method

Sažetak
The iterative maximum overlap approximation (IMOA) is applied to a series of [n]-rotanes and some related spiro-compounds of unusual topology. The properties of these molecules were discussed in terms of the local hybrid orbitals and extent of their overlapping. Necessity of a clear distinction between bond length and interatomic distance in strained systems is pointed out. Considerableshortening of the C-C interatomic distance of the central carbocycles in [n]-rotanes was established. It was rationalized by the bent bond concept. The delocalization of the pseudo-pi electrons around the central ring in [n]-rotanes is briefly discussed. Angular strain energy and its distribution over the molecular fragments was quantitatively considered in the studied compounds. The strain and heat of formation of spiro (3.3) heptane are favourably compared with available ab initio results.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Ustanove:
Institut "Ruđer Bošković", Zagreb

Citiraj ovu publikaciju

Kovačević, Krešimir; Maksić, Zvonimir B:; Moguš, Andrea
Geometry of Molecules. Part 4. Iterative Maximum Overlap Calculations of Interatomic Distances, Bond Angles and Strain Energies in Some Rotanes and Related Spiro-Compounds // Croatica Chemica Acta, 52 (1979), 3; 249-263 (međunarodna recenzija, članak, znanstveni)
Kovačević, K., Maksić, Z. & Moguš, A. (1979) Geometry of Molecules. Part 4. Iterative Maximum Overlap Calculations of Interatomic Distances, Bond Angles and Strain Energies in Some Rotanes and Related Spiro-Compounds. Croatica Chemica Acta, 52 (3), 249-263.
@article{article, year = {1979}, pages = {249-263}, keywords = {rotanes, spiro-compounds, IMOA method}, journal = {Croatica Chemica Acta}, volume = {52}, number = {3}, issn = {0011-1643}, title = {Geometry of Molecules. Part 4. Iterative Maximum Overlap Calculations of Interatomic Distances, Bond Angles and Strain Energies in Some Rotanes and Related Spiro-Compounds}, keyword = {rotanes, spiro-compounds, IMOA method} }
@article{article, year = {1979}, pages = {249-263}, keywords = {rotanes, spiro-compounds, IMOA method}, journal = {Croatica Chemica Acta}, volume = {52}, number = {3}, issn = {0011-1643}, title = {Geometry of Molecules. Part 4. Iterative Maximum Overlap Calculations of Interatomic Distances, Bond Angles and Strain Energies in Some Rotanes and Related Spiro-Compounds}, keyword = {rotanes, spiro-compounds, IMOA method} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI





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