Covalent Molecular Substances — Lewis diagrams, molecular point groups, VSEPR concept, valence bond description and hybridization, molecular orbital description, bond energies, covalent and van der Waals radii of the elements, intermolecular forces This lack of a firm theoretical basis opens the door to the introduction of many different indices to express and quantify molecular aromaticity. Electron occupancy in MO’s and aromaticity – NMR concept of aromaticity and T he π- electron system in conjugated planar molecules can be treated independently of the σ framework.. Aromaticity is usually described in molecular orbital (MO) terminology( For details on MO theory , refer post # 80-93) .The HMO theory is the theoretical basis for Hückel’s rule, which we studied in the previous post. Dissertation presented at Uppsala University to be publicly examined in Häggsalen, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, Friday, 15 December 2017 at 13:00 for the degree of Doctor of Philosophy. 15.7: A Molecular Orbital Description of Aromaticity and Antiaromaticity.

The NICSzz-scan curves of aromatic organic, inorganic and “all-metal” molecules in conjunction with symmetry-based selection rules provide efficient diagnostic tools of the σ-, π- and/or double (σ + π)-aromaticity. Some Chemical Consequences of Aromaticity. Relative Stabilities • IR: Aromatic ring C–H stretching at 3030 cm−1 and peaks 1450 to 1600 cm−1

Hückel’s molecular orbital(HMO) theory. Because of the low hydrogen to carbon ratio in aromatic compounds (note that the H:C ratio in an alkane is >2), chemists expected their structural formulas would contain a large number of double or triple bonds. The wave functions are compared in Fig. Antiaromaticity is a characteristic of a cyclic molecule with a π electron system that has higher energy due to the presence of 4n delocalised (π or lone pair) electrons in it. 11, showing graphically how the valence bond wave function has smaller probability of having z 1 = z 2, leading to lower electron repulsion energies.However, the molecular orbital wave function is smoother, leading to smaller kinetic energies. Aromaticity is a fundamental concept in chemistry. In terms of molecular orbital theory these compounds have in common a monocyclic array of molecular orbitals in which there is an odd number of out-of-phase overlaps, the opposite pattern compared to the aromatic character to Hückel systems. Different concepts of chemistry, such as reactivity, 1 chemical bond 2 and aromaticity 3 are theoretically rationalized through the analysis of three‐dimensional mathematical functions. The definition of aromaticity has ranged across various forms since the inception of this chemical term in the mid-19th century. Benzene and Aromaticity ... Molecular Orbital Description of Benzene • Unusually stable - heat of hydrogenation 150 ... An MO Description of Aromaticity and Antiaromaticity . I.e., [4 n]annulenes are aromatic and [4 n+2]annulenes are antiaromatic. How Benzene Reacts. Molecular orbital structure of benzene Each carbon atom in benzene has to join to three other atoms( one H and two C) and doesn’t have enough unpaired electrons to form the required number of bonds, so it needs to promote one of the 2s 2 electron into empty 2p for each electronic state.


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