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Different revegetatiom types can affect the chemical composition of soil organic carbon (SOC), soil microbial community and the functional genes related to carbon cycle. However, the relationships between SOC chemical functional groups and soil microbial communities and the functional genes remains poorly unclear under different revegetation types. Using the solid-state C-13 nuclear magnetic resonance (NMR) spectroscopy, we examined changes in the SOC chemical composition of five soils (0-10 cm depth) from Larix gmelinii Rupr. (LG), Pinus koraiensis Sieb. (PK), Quercus mongolica Fisch. (QM), Juglans mandshurica Maxim. (JM), and conifer-broadleaf forest (CB). And the soil microbial community genes related to metabolism of macro-molecular compounds were determined via whole genome shotgun based on Illumina HiSeq. Our results indicated that broadleaf forests (JM, QM) had increased the contents of soil total carbon (C), total nitrogen (N), dissolved organic carbon (DOC), and microbial biomass carbon (MBC), compared with coniferous forests (LG, PK) and the conifer-broadleaf forest (CB). While, the coniferous forests generated a lower O-alcoxyl C, a higher alkyl C, and the ratio of alkyl C/O-alkyl C than broadleaf forests. A total of four kingdoms were identified via whole metagenome shotgun sequencing, including eight archaea, 55 bacteria, 15 eukaryota, and two viruses, giving a total 80 phyla. The contents of alkyne C, phenolic C, methoxyl C, COO/NC=O, and alkyl C were strong related to the composition of soil microbial community and their contents illuminated a major part of the variation in soil microbial composition. We detected seven corresponding macro-molecular compounds of different organic carbon functional group, and 244 genes related to metabolism across all samples, and soil total C, total N, and DOC could be the main factors for microbial functional gene composition. Interestingly, the relative abundances of different SOC chemical functional groups, the phylogenetic distance for microbes, the genes of C cycling based on the KEGG database, and the relative abundance of genes related to metabolism of macro-molecular compounds of different SOC chemical functional groups under different revegetation types all could be divided into three groups, including PK plus LG, JM plus QM, and CB. Our results also illustrated that variations in SOC chemical functional groups were strongly associated with changes of soil microbial community taxa and functional genes, which might be affected by the changes of soil characteristics.