Formaldehyde (CH2O) (aqueous solution: formol)

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Presentation transcript:

Formaldehyde (CH2O) (aqueous solution: formol) an important precursor to many chemical compounds, especially for polymers. gas at room temperature which converts readily to a variety of derivatives. annual world production: more than 21 million tonnes. intermediate in the oxidation (or combustion) of methane as well as other carbon compounds (forest fires, automobile exhaust, tobacco smoke). can be produced in the atmosphere by the action of sunlight and oxygen on atmospheric methane and other hydrocarbons (part of smog). the first polyatomic organic molecule detected in the interstellar medium (Zuckerman, B.; Buhl, D.; Palmer, P.; Snyder, L. E., Observation of interstellar formaldehyde, Astrophys. J. 160 (1970) 485) → used to map out kinematic features of dark clouds mechanism of formation: hydrogenation of CO ice: H + CO → HCO HCO + H → H2CO (low reactivity in gas phase) Due to its widespread use, toxicity and volatility, exposure to formaldehyde is very important for human health. It is used to make the hard pill coatings that dissolve slowly and deliver a more complete dosage. Is it carcinogen? 1

Formaldehyde Mulliken population analysis Basis functions: #P RHF/STO-3G scf(conventional) Iop(3/33=6) Extralinks=L316 Noraff Symm=Noint Iop(3/33=1) pop(full) Basis functions: 2

The summation is over occupied molecular orbitals Example 3

Population matrix 4

= sum over the line (or column) corresponding to the C(1s) basis function = sum over the line (or column) corresponding to the O(2px) basis function q1=D11+D12S12+D13S13+...+D1 12S1 12 5

Atomic populations (AP) Total atomic charges (Q=Z-AP) The sum of the elements of this matrix = N Off-diagonal elements represent the number of electrons shared between the pairs of atoms (overlap population) ! The total overlap population between oxygen and carbon is 2*(0.444556) 0.444556 is the population received by each of the two atoms for which the overlap population has been calculated. Atomic populations (AP) 1 O 8.186789 2 C 5.926642 3 H 0.943285 4 H 0.943285 Total atomic charges (Q=Z-AP) 1 O -0.186789 2 C 0.073358 3 H 0.056715 4 H 0.056715

Molecular orbitals of formaldehyde (RHF/STO-3G)

Excited state symmetry Formaldehyde The symmetry of the first excited state of formaldehyde (as a result of HOMO-LUMO transition)