000			01573 a2200217 4500
008			180806b xxu||||| |||| 00| 0 eng d
020			_a9783319558738
040			_cIIT Kanpur
041			_aeng
082			_a541.2 _bP988s
100			_aPutz, Mihai V.
245			_aStructural chemistry _bprinciples, methods, and case studies _cMihai V. Putz, Fanica Cimpoesu and Marilena Ferbinteanu
260			_bSpringer _c2018 _aSwitzerland
300			_axxx, 802p
520			_aThis book explains key concepts in theoretical chemistry and explores practical applications in structural chemistry. For experimentalists, it highlights concepts that explain the underlying mechanisms of observed phenomena, and at the same time provides theoreticians with explanations of the principles and techniques that are important in property design. Themes covered include conceptual and applied wave functions and density functional theory (DFT) methods, electronegativity and hard and soft (Lewis) acid and base (HSAB) concepts, hybridization and aromaticity, molecular magnetism, spin transition and thermochromism. Offering insights into designing new properties in advanced functional materials, it is a valuable resource for undergraduates of physical chemistry, cluster chemistry and structure/reactivity courses as well as graduates and researchers in the fields of physical chemistry, chemical modeling and functional materials.
650			_aChemical structure
650			_aQuantum chemistry.
700			_aCimpoesu, Fanica
700			_aFerbinteanu, Marilena
942			_cBK
999			_c559223 _d559223